(7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate

C92H110Cl3N5O22 — CID 169428229

IUPAC(7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate
SMILESCC(=O)CCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COC(=O)NCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C24H31NO6.C23H27ClN2O6.C23H26ClNO5.C22H26ClNO5/c1-15(26)17-13-25-18(11-19(17)27)16-10-21(29-6)22(30-9-7-8-28-5)12-20(16)31-14-23(25)24(2,3)4;1-13(2)19-12-32-21-10-22(31-7-5-6-25-23(29)30-4)17(24)8-15(21)18-9-20(28)16(14(3)27)11-26(18)19;1-13(2)20-12-30-22-10-23(29-7-5-6-14(3)26)18(24)8-16(22)19-9-21(28)17(15(4)27)11-25(19)20;1-13(2)19-12-29-21-10-22(28-7-5-6-27-4)17(23)8-15(21)18-9-20(26)16(14(3)25)11-24(18)19/h10-13,23H,7-9,14H2,1-6H3;8-11,13,19H,5-7,12H2,1-4H3,(H,25,29);8-11,13,20H,5-7,12H2,1-4H3;8-11,13,19H,5-7,12H2,1-4H3/t23-;19-;20-;19-/m0000/s1
InChIKeyOTAAZIZPPDJWFM-BNYZMGPNSA-N
MW1744.26 g/mol
LogP17.29
Rot. Bonds28

About (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate

(7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate (PubChem CID 169428229) has the molecular formula C92H110Cl3N5O22 and a molecular weight of 1744.26 g/mol. Its IUPAC name is (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Name(7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate
PubChem CID169428229
Molecular FormulaC92H110Cl3N5O22
Molecular Weight1744.26 g/mol
Exact Mass1741.67
IUPAC Name(7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate
SMILESCC(=O)CCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COC(=O)NCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C24H31NO6.C23H27ClN2O6.C23H26ClNO5.C22H26ClNO5/c1-15(26)17-13-25-18(11-19(17)27)16-10-21(29-6)22(30-9-7-8-28-5)12-20(16)31-14-23(25)24(2,3)4;1-13(2)19-12-32-21-10-22(31-7-5-6-25-23(29)30-4)17(24)8-15(21)18-9-20(28)16(14(3)27)11-26(18)19;1-13(2)20-12-30-22-10-23(29-7-5-6-14(3)26)18(24)8-16(22)19-9-21(28)17(15(4)27)11-25(19)20;1-13(2)19-12-29-21-10-22(28-7-5-6-27-4)17(23)8-15(21)18-9-20(26)16(14(3)25)11-24(18)19/h10-13,23H,7-9,14H2,1-6H3;8-11,13,19H,5-7,12H2,1-4H3,(H,25,29);8-11,13,20H,5-7,12H2,1-4H3;8-11,13,19H,5-7,12H2,1-4H3/t23-;19-;20-;19-/m0000/s1
InChIKeyOTAAZIZPPDJWFM-BNYZMGPNSA-N
XLogP17.29
TPSA313.21 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.26
LogP ≤ 517.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate
CID 170048043
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
(7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 139462096
10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 159112227
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332
(7R)-2-ethyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462162
(7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 139462321
(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462193
(7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581926
bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 158063417
2-chloro-3-(3-methoxypropoxy)-5-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 134223952
methyl 2-chloro-3-(3-methoxypropoxy)-6-methyl-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 139466141

Frequently Asked Questions

What is the IUPAC name of (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate?
The IUPAC name of (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate (CID 169428229) is (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate.
What is the SMILES notation for (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate?
The canonical SMILES for (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate is CC(=O)CCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COC(=O)NCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)(C)C)CO2.
What is the InChIKey of (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate?
The InChIKey is OTAAZIZPPDJWFM-BNYZMGPNSA-N. The full InChI is InChI=1S/C24H31NO6.C23H27ClN2O6.C23H26ClNO5.C22H26ClNO5/c1-15(26)17-13-25-18(11-19(17)27)16-10-21(29-6)22(30-9-7-8-28-5)12-20(16)31-14-23(25)24(2,3)4;1-13(2)19-12-32-21-10-22(31-7-5-6-25-23(29)30-4)17(24)8-15(21)18-9-20(28)16(14(3)27)11-26(18)19;1-13(2)20-12-30-22-10-23(29-7-5-6-14(3)26)18(24)8-16(22)19-9-21(28)17(15(4)27)11-25(19)20;1-13(2)19-12-29-21-10-22(28-7-5-6-27-4)17(23)8-15(21)18-9-20(26)16(14(3)25)11-24(18)19/h10-13,23H,7-9,14H2,1-6H3;8-11,13,19H,5-7,12H2,1-4H3,(H,25,29);8-11,13,20H,5-7,12H2,1-4H3;8-11,13,19H,5-7,12H2,1-4H3/t23-;19-;20-;19-/m0000/s1.
What are the key properties of (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate?
(7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate has a molecular weight of 1744.26 g/mol, XLogP of 17.29, 28 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-10-acetyl-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;(7R)-10-acetyl-2-chloro-3-(4-oxopentoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;methyl N-[3-[[(7R)-10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl]oxy]propyl]carbamate is sourced from PubChem (CID 169428229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).