(2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide

C20H21ClN2O3 — CID 92554878

IUPAC(2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide
SMILESCc1cc2c(cc1C)C(=O)NC[C@@H](C(=O)NCCc1ccc(Cl)cc1)O2
InChIInChI=1S/C20H21ClN2O3/c1-12-9-16-17(10-13(12)2)26-18(11-23-19(16)24)20(25)22-8-7-14-3-5-15(21)6-4-14/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyYIQUYYJQLHESDF-SFHVURJKSA-N
MW372.85 g/mol
LogP2.81
Rot. Bonds4

About (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide

(2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide (PubChem CID 92554878) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide
PubChem CID92554878
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide
SMILESCc1cc2c(cc1C)C(=O)NC[C@@H](C(=O)NCCc1ccc(Cl)cc1)O2
InChIInChI=1S/C20H21ClN2O3/c1-12-9-16-17(10-13(12)2)26-18(11-23-19(16)24)20(25)22-8-7-14-3-5-15(21)6-4-14/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyYIQUYYJQLHESDF-SFHVURJKSA-N
XLogP2.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide with MolForge

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Related Compounds

(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(3R,4R)-3-N,4-N-bis[2-(4-chlorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154961412
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
(2S)-5,6-dimethyl-N-[2-(6-methyl-3-pyridinyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 96563122
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
(2S)-N-[3-(4-chlorophenyl)propyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020471
(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066940
2-N-[2-(4-chlorophenyl)ethyl]-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138633
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
2-N-[2-(4-chlorophenyl)ethyl]-1-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133673

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide (CID 92554878) is (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide is Cc1cc2c(cc1C)C(=O)NC[C@@H](C(=O)NCCc1ccc(Cl)cc1)O2.
What is the InChIKey of (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide?
The InChIKey is YIQUYYJQLHESDF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-12-9-16-17(10-13(12)2)26-18(11-23-19(16)24)20(25)22-8-7-14-3-5-15(21)6-4-14/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide?
(2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide has a molecular weight of 372.85 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenyl)ethyl]-7,8-dimethyl-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-2-carboxamide is sourced from PubChem (CID 92554878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).