N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide

C23H28F2N4O2 — CID 70866298

IUPACN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1=CC2=C(CN(C)CC2)C(c2ccc(F)c(F)c2)=NC1)C(N)=O
InChIInChI=1S/C23H28F2N4O2/c1-13(2)8-20(22(26)30)28-23(31)16-9-14-6-7-29(3)12-17(14)21(27-11-16)15-4-5-18(24)19(25)10-15/h4-5,9-10,13,20H,6-8,11-12H2,1-3H3,(H2,26,30)(H,28,31)/t20-/m0/s1
InChIKeyCEBKURMEWVSDGQ-FQEVSTJZSA-N
MW430.50 g/mol
LogP2.34
Rot. Bonds6

About N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide (PubChem CID 70866298) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide
PubChem CID70866298
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1=CC2=C(CN(C)CC2)C(c2ccc(F)c(F)c2)=NC1)C(N)=O
InChIInChI=1S/C23H28F2N4O2/c1-13(2)8-20(22(26)30)28-23(31)16-9-14-6-7-29(3)12-17(14)21(27-11-16)15-4-5-18(24)19(25)10-15/h4-5,9-10,13,20H,6-8,11-12H2,1-3H3,(H2,26,30)(H,28,31)/t20-/m0/s1
InChIKeyCEBKURMEWVSDGQ-FQEVSTJZSA-N
XLogP2.34
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide?
The IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide (CID 70866298) is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide is CC(C)C[C@H](NC(=O)C1=CC2=C(CN(C)CC2)C(c2ccc(F)c(F)c2)=NC1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide?
The InChIKey is CEBKURMEWVSDGQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-13(2)8-20(22(26)30)28-23(31)16-9-14-6-7-29(3)12-17(14)21(27-11-16)15-4-5-18(24)19(25)10-15/h4-5,9-10,13,20H,6-8,11-12H2,1-3H3,(H2,26,30)(H,28,31)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide?
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-(3,4-difluorophenyl)-2-methyl-1,3,4,7-tetrahydropyrido[3,4-c]azepine-6-carboxamide is sourced from PubChem (CID 70866298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).