(3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C26H35FN4O3 — CID 92741749

IUPAC(3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(=O)Nc1c2n(c3ccc(F)cc13)C[C@@](C)(C(=O)NCCC(C)C)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H35FN4O3/c1-16(2)12-13-28-25(34)26(4)15-30-21-11-10-18(27)14-20(21)22(29-17(3)32)23(30)24(33)31(26)19-8-6-5-7-9-19/h10-11,14,16,19H,5-9,12-13,15H2,1-4H3,(H,28,34)(H,29,32)/t26-/m0/s1
InChIKeyODBKFINEDDRWGV-SANMLTNESA-N
MW470.59 g/mol
LogP4.45
Rot. Bonds6

About (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92741749) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92741749
Molecular FormulaC26H35FN4O3
Molecular Weight470.59 g/mol
Exact Mass470.27
IUPAC Name(3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(=O)Nc1c2n(c3ccc(F)cc13)C[C@@](C)(C(=O)NCCC(C)C)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H35FN4O3/c1-16(2)12-13-28-25(34)26(4)15-30-21-11-10-18(27)14-20(21)22(29-17(3)32)23(30)24(33)31(26)19-8-6-5-7-9-19/h10-11,14,16,19H,5-9,12-13,15H2,1-4H3,(H,28,34)(H,29,32)/t26-/m0/s1
InChIKeyODBKFINEDDRWGV-SANMLTNESA-N
XLogP4.45
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92741749) is (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CC(=O)Nc1c2n(c3ccc(F)cc13)C[C@@](C)(C(=O)NCCC(C)C)N(C1CCCCC1)C2=O.
What is the InChIKey of (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is ODBKFINEDDRWGV-SANMLTNESA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-16(2)12-13-28-25(34)26(4)15-30-21-11-10-18(27)14-20(21)22(29-17(3)32)23(30)24(33)31(26)19-8-6-5-7-9-19/h10-11,14,16,19H,5-9,12-13,15H2,1-4H3,(H,28,34)(H,29,32)/t26-/m0/s1.
What are the key properties of (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92741749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).