(3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide

C31H39FN4O2 — CID 92716272

IUPAC(3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCC2)Cn2c(c(-n3cccc3)c3cc(F)ccc32)C(=O)N1C1CCCCCC1
InChIInChI=1S/C31H39FN4O2/c1-31(30(38)33-23-12-6-2-3-7-13-23)21-35-26-17-16-22(32)20-25(26)27(34-18-10-11-19-34)28(35)29(37)36(31)24-14-8-4-5-9-15-24/h10-11,16-20,23-24H,2-9,12-15,21H2,1H3,(H,33,38)/t31-/m0/s1
InChIKeyKFCOAJIFMKZOSV-HKBQPEDESA-N
MW518.68 g/mol
LogP6.35
Rot. Bonds4

About (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92716272) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92716272
Molecular FormulaC31H39FN4O2
Molecular Weight518.68 g/mol
Exact Mass518.31
IUPAC Name(3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCC2)Cn2c(c(-n3cccc3)c3cc(F)ccc32)C(=O)N1C1CCCCCC1
InChIInChI=1S/C31H39FN4O2/c1-31(30(38)33-23-12-6-2-3-7-13-23)21-35-26-17-16-22(32)20-25(26)27(34-18-10-11-19-34)28(35)29(37)36(31)24-14-8-4-5-9-15-24/h10-11,16-20,23-24H,2-9,12-15,21H2,1H3,(H,33,38)/t31-/m0/s1
InChIKeyKFCOAJIFMKZOSV-HKBQPEDESA-N
XLogP6.35
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-cycloheptyl-2-cyclopentyl-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46260879
(3R)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92716273
2-benzyl-N-cycloheptyl-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46260883
N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 20886302
N-cyclopentyl-3,8-dimethyl-1-oxo-2-propan-2-yl-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 20907127
(3R)-N-cyclohexyl-3,8-dimethyl-1-oxo-2-propyl-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92742106
10-acetamido-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46274547
(3S)-N-cyclohexyl-8-methoxy-3-methyl-1-oxo-2-propan-2-yl-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92734790
(3S)-10-acetamido-N,2-dicyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741915
2-butyl-N-cyclopentyl-3,8-dimethyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50757891
(3R)-10-acetamido-N-cyclohexyl-3-methyl-2-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741883
(3R)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741796

Frequently Asked Questions

What is the IUPAC name of (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92716272) is (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is C[C@@]1(C(=O)NC2CCCCCC2)Cn2c(c(-n3cccc3)c3cc(F)ccc32)C(=O)N1C1CCCCCC1.
What is the InChIKey of (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is KFCOAJIFMKZOSV-HKBQPEDESA-N. The full InChI is InChI=1S/C31H39FN4O2/c1-31(30(38)33-23-12-6-2-3-7-13-23)21-35-26-17-16-22(32)20-25(26)27(34-18-10-11-19-34)28(35)29(37)36(31)24-14-8-4-5-9-15-24/h10-11,16-20,23-24H,2-9,12-15,21H2,1H3,(H,33,38)/t31-/m0/s1.
What are the key properties of (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92716272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).