2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid

C23H21ClN2O7 — CID 169127367

IUPAC2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid
SMILESCOc1ccccc1CNC(=O)C1(C)COc2c(oc3ccc(Cl)cc23)C(=O)N1CC(=O)O
InChIInChI=1S/C23H21ClN2O7/c1-23(22(30)25-10-13-5-3-4-6-16(13)31-2)12-32-19-15-9-14(24)7-8-17(15)33-20(19)21(29)26(23)11-18(27)28/h3-9H,10-12H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyAKKCXOQTNUXEDL-UHFFFAOYSA-N
MW472.88 g/mol
LogP3.09
Rot. Bonds6

About 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid

2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid (PubChem CID 169127367) has the molecular formula C23H21ClN2O7 and a molecular weight of 472.88 g/mol. Its IUPAC name is 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid
PubChem CID169127367
Molecular FormulaC23H21ClN2O7
Molecular Weight472.88 g/mol
Exact Mass472.10
IUPAC Name2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid
SMILESCOc1ccccc1CNC(=O)C1(C)COc2c(oc3ccc(Cl)cc23)C(=O)N1CC(=O)O
InChIInChI=1S/C23H21ClN2O7/c1-23(22(30)25-10-13-5-3-4-6-16(13)31-2)12-32-19-15-9-14(24)7-8-17(15)33-20(19)21(29)26(23)11-18(27)28/h3-9H,10-12H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyAKKCXOQTNUXEDL-UHFFFAOYSA-N
XLogP3.09
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
CID 177095865
(3S)-4-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 92891579
(3R)-8-bromo-4-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127286
11-[2-(dimethylamino)-2-oxoethyl]-12-[(2-methoxyphenyl)methylcarbamoyl]-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-5-carboxylic acid
CID 169127226
N-[(5-chloro-4-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127241
N-[(2,4-dichloro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127268
hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium
CID 169127441
(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide
CID 169127198
8-(4-cyano-1,3-oxazol-2-yl)-4-[2-(dimethylamino)-2-oxoethyl]-N-[(3-methoxy-2-pyridinyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 169127433
(6R)-5-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739142
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147
N-cyclopentyl-4-[(2-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 50791582

Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid?
The IUPAC name of 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid (CID 169127367) is 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid?
The canonical SMILES for 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid is COc1ccccc1CNC(=O)C1(C)COc2c(oc3ccc(Cl)cc23)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid?
The InChIKey is AKKCXOQTNUXEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O7/c1-23(22(30)25-10-13-5-3-4-6-16(13)31-2)12-32-19-15-9-14(24)7-8-17(15)33-20(19)21(29)26(23)11-18(27)28/h3-9H,10-12H2,1-2H3,(H,25,30)(H,27,28).
What are the key properties of 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid?
2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid has a molecular weight of 472.88 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid is sourced from PubChem (CID 169127367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).