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

C32H35FN4O2 — CID 20886302

IUPACN-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2c(-n3cccc3)c3cc(F)ccc3n2CC1(C)C(=O)NC1CCCCCC1
InChIInChI=1S/C32H35FN4O2/c1-22-11-7-8-12-23(22)20-37-30(38)29-28(35-17-9-10-18-35)26-19-24(33)15-16-27(26)36(29)21-32(37,2)31(39)34-25-13-5-3-4-6-14-25/h7-12,15-19,25H,3-6,13-14,20-21H2,1-2H3,(H,34,39)
InChIKeyJRSFAVNQLLPFCL-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.13
Rot. Bonds5

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

N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 20886302) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID20886302
Molecular FormulaC32H35FN4O2
Molecular Weight526.66 g/mol
Exact Mass526.27
IUPAC NameN-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2c(-n3cccc3)c3cc(F)ccc3n2CC1(C)C(=O)NC1CCCCCC1
InChIInChI=1S/C32H35FN4O2/c1-22-11-7-8-12-23(22)20-37-30(38)29-28(35-17-9-10-18-35)26-19-24(33)15-16-27(26)36(29)21-32(37,2)31(39)34-25-13-5-3-4-6-14-25/h7-12,15-19,25H,3-6,13-14,20-21H2,1-2H3,(H,34,39)
InChIKeyJRSFAVNQLLPFCL-UHFFFAOYSA-N
XLogP6.13
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
(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
(3R)-N-cyclohexyl-3,8-dimethyl-1-oxo-2-propyl-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92742106
2-butyl-N-cyclopentyl-3,8-dimethyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50757891
(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92742115
N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274165
(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740841
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-cyclopentyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704234
(3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741767

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 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) is N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is Cc1ccccc1CN1C(=O)c2c(-n3cccc3)c3cc(F)ccc3n2CC1(C)C(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is JRSFAVNQLLPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-22-11-7-8-12-23(22)20-37-30(38)29-28(35-17-9-10-18-35)26-19-24(33)15-16-27(26)36(29)21-32(37,2)31(39)34-25-13-5-3-4-6-14-25/h7-12,15-19,25H,3-6,13-14,20-21H2,1-2H3,(H,34,39).
What are the key properties of N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 20886302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).