(2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C25H26N4O3 — CID 118253851

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)ccc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C25H26N4O3/c1-29-22-14-20(8-7-19(22)9-10-24(29)30)18-5-3-17(4-6-18)13-21(15-26)28-25(31)23-16-27-11-2-12-32-23/h3-10,14,21,23,27H,2,11-13,16H2,1H3,(H,28,31)/t21-,23-/m0/s1
InChIKeyBQIZWZAQEICNDG-GMAHTHKFSA-N
MW430.51 g/mol
LogP2.13
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 118253851) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID118253851
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)ccc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C25H26N4O3/c1-29-22-14-20(8-7-19(22)9-10-24(29)30)18-5-3-17(4-6-18)13-21(15-26)28-25(31)23-16-27-11-2-12-32-23/h3-10,14,21,23,27H,2,11-13,16H2,1H3,(H,28,31)/t21-,23-/m0/s1
InChIKeyBQIZWZAQEICNDG-GMAHTHKFSA-N
XLogP2.13
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.13
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-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 118253851) is (2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is Cn1c(=O)ccc2ccc(-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-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is BQIZWZAQEICNDG-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-29-22-14-20(8-7-19(22)9-10-24(29)30)18-5-3-17(4-6-18)13-21(15-26)28-25(31)23-16-27-11-2-12-32-23/h3-10,14,21,23,27H,2,11-13,16H2,1H3,(H,28,31)/t21-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.13, 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-(1-methyl-2-oxoquinolin-7-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 118253851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).