(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C23H27NO5 — CID 139462567

IUPAC(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCc1cc2c(cc1OCC1CC1)OC[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H27NO5/c1-4-15-7-16-18-8-20(25)17(23(26)27)10-24(18)19(13(2)3)12-29-22(16)9-21(15)28-11-14-5-6-14/h7-10,13-14,19H,4-6,11-12H2,1-3H3,(H,26,27)/t19-/m0/s1
InChIKeyGOKJEWKMXXAIHX-IBGZPJMESA-N
MW397.47 g/mol
LogP4.15
Rot. Bonds6

About (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139462567) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID139462567
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCc1cc2c(cc1OCC1CC1)OC[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H27NO5/c1-4-15-7-16-18-8-20(25)17(23(26)27)10-24(18)19(13(2)3)12-29-22(16)9-21(15)28-11-14-5-6-14/h7-10,13-14,19H,4-6,11-12H2,1-3H3,(H,26,27)/t19-/m0/s1
InChIKeyGOKJEWKMXXAIHX-IBGZPJMESA-N
XLogP4.15
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid with MolForge

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Related Compounds

(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-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 162187535
(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
(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)-3-hydroxy-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462160
(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
(10R)-4-chloro-5-(2-methylpropoxy)-14-oxo-10-propan-2-yl-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462185
(7R)-2-chloro-3-morpholin-4-yl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462147
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
ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 158593535
10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 159112227
4-chloro-5-methoxy-14-oxo-10-propan-2-yl-8-oxa-6,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462293

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139462567) is (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CCc1cc2c(cc1OCC1CC1)OC[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is GOKJEWKMXXAIHX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-15-7-16-18-8-20(25)17(23(26)27)10-24(18)19(13(2)3)12-29-22(16)9-21(15)28-11-14-5-6-14/h7-10,13-14,19H,4-6,11-12H2,1-3H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139462567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).