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

C22H25NO5 — CID 162187535

IUPAC(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCOc1cc2c(cc1C1CC1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
InChIInChI=1S/C22H25NO5/c1-4-27-20-9-21-15(7-14(20)13-5-6-13)17-8-19(24)16(22(25)26)10-23(17)18(11-28-21)12(2)3/h7-10,12-13,18H,4-6,11H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyZPVXQFSWXWOZNI-SFHVURJKSA-N
MW383.44 g/mol
LogP4.08
Rot. Bonds5

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

(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 162187535) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID162187535
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCOc1cc2c(cc1C1CC1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
InChIInChI=1S/C22H25NO5/c1-4-27-20-9-21-15(7-14(20)13-5-6-13)17-8-19(24)16(22(25)26)10-23(17)18(11-28-21)12(2)3/h7-10,12-13,18H,4-6,11H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyZPVXQFSWXWOZNI-SFHVURJKSA-N
XLogP4.08
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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)-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
ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 158593535
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
(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
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
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)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (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) is (7R)-2-cyclopropyl-3-ethoxy-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)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CCOc1cc2c(cc1C1CC1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2.
What is the InChIKey of (7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is ZPVXQFSWXWOZNI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-27-20-9-21-15(7-14(20)13-5-6-13)17-8-19(24)16(22(25)26)10-23(17)18(11-28-21)12(2)3/h7-10,12-13,18H,4-6,11H2,1-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 162187535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).