(2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C24H26N4O4 — CID 118253870

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C24H26N4O4/c1-28-20-12-18(7-8-21(20)32-15-23(28)29)17-5-3-16(4-6-17)11-19(13-25)27-24(30)22-14-26-9-2-10-31-22/h3-8,12,19,22,26H,2,9-11,14-15H2,1H3,(H,27,30)/t19-,22-/m0/s1
InChIKeyQKDQSHLZLZUQOA-UGKGYDQZSA-N
MW434.50 g/mol
LogP1.64
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 118253870) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID118253870
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C24H26N4O4/c1-28-20-12-18(7-8-21(20)32-15-23(28)29)17-5-3-16(4-6-17)11-19(13-25)27-24(30)22-14-26-9-2-10-31-22/h3-8,12,19,22,26H,2,9-11,14-15H2,1H3,(H,27,30)/t19-,22-/m0/s1
InChIKeyQKDQSHLZLZUQOA-UGKGYDQZSA-N
XLogP1.64
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 118253870) is (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is QKDQSHLZLZUQOA-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-28-20-12-18(7-8-21(20)32-15-23(28)29)17-5-3-16(4-6-17)11-19(13-25)27-24(30)22-14-26-9-2-10-31-22/h3-8,12,19,22,26H,2,9-11,14-15H2,1H3,(H,27,30)/t19-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 118253870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).