4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide

C20H18ClN3O4 — CID 9147336

IUPAC4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2NC1=O
InChIInChI=1S/C20H18ClN3O4/c1-11-19(26)23-15-10-13(5-7-17(15)28-11)22-20(27)12-4-6-14(21)16(9-12)24-8-2-3-18(24)25/h4-7,9-11H,2-3,8H2,1H3,(H,22,27)(H,23,26)/t11-/m0/s1
InChIKeyMSGDOBMAVMNWHU-NSHDSACASA-N
MW399.83 g/mol
LogP3.44
Rot. Bonds3

About 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide

4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 9147336) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID9147336
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2NC1=O
InChIInChI=1S/C20H18ClN3O4/c1-11-19(26)23-15-10-13(5-7-17(15)28-11)22-20(27)12-4-6-14(21)16(9-12)24-8-2-3-18(24)25/h4-7,9-11H,2-3,8H2,1H3,(H,22,27)(H,23,26)/t11-/m0/s1
InChIKeyMSGDOBMAVMNWHU-NSHDSACASA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9148031
4-chloro-N-(4-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042083
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9147970
4-chloro-N-(4-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042234
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 9145088
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124
4-chloro-N-[4-(4-methoxyanilino)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18292701
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43014031
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 9147336) is 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide is C[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2NC1=O.
What is the InChIKey of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is MSGDOBMAVMNWHU-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-11-19(26)23-15-10-13(5-7-17(15)28-11)22-20(27)12-4-6-14(21)16(9-12)24-8-2-3-18(24)25/h4-7,9-11H,2-3,8H2,1H3,(H,22,27)(H,23,26)/t11-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide?
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 399.83 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 9147336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).