4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C22H37FN4O2 — CID 167348495

IUPAC4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@H]3CCC[C@H](N4CCCN(C)C(=O)C4)C3)NC12
InChIInChI=1S/C22H37FN4O2/c1-14-7-8-18(23)17-12-19(25-21(14)17)22(29)24-15-5-3-6-16(11-15)27-10-4-9-26(2)20(28)13-27/h14-19,21,25H,3-13H2,1-2H3,(H,24,29)/t14?,15-,16-,17?,18?,19?,21?/m0/s1
InChIKeyINJIHUXTHMUOTR-KOLBDPLOSA-N
MW408.56 g/mol
LogP1.69
Rot. Bonds3

About 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348495) has the molecular formula C22H37FN4O2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348495
Molecular FormulaC22H37FN4O2
Molecular Weight408.56 g/mol
Exact Mass408.29
IUPAC Name4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@H]3CCC[C@H](N4CCCN(C)C(=O)C4)C3)NC12
InChIInChI=1S/C22H37FN4O2/c1-14-7-8-18(23)17-12-19(25-21(14)17)22(29)24-15-5-3-6-16(11-15)27-10-4-9-26(2)20(28)13-27/h14-19,21,25H,3-13H2,1-2H3,(H,24,29)/t14?,15-,16-,17?,18?,19?,21?/m0/s1
InChIKeyINJIHUXTHMUOTR-KOLBDPLOSA-N
XLogP1.69
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(1R,3S)-3-[(9aR)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348506
4-fluoro-7-methyl-N-[(1R,3R)-3-(2-methyl-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380513
N-[(1R,3R)-3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348670
4-fluoro-N-[3-(4-methoxypiperidin-1-yl)cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 146955310
N-[(1R,3R)-3-(3-acetamidopyrrolidin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380446
N-[(1R,3R)-3-[(9aS)-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348726
N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 148779632
4-fluoro-N-[3-[4-(2-fluoroacetyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380577
N-[(1R,3R)-3-(4-acetyl-3-methylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348529
N-[(1R,3R)-3-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348662
N-[3-[4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147238814
4-fluoro-7-methyl-N-[3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380412

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348495) is 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)N[C@H]3CCC[C@H](N4CCCN(C)C(=O)C4)C3)NC12.
What is the InChIKey of 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is INJIHUXTHMUOTR-KOLBDPLOSA-N. The full InChI is InChI=1S/C22H37FN4O2/c1-14-7-8-18(23)17-12-19(25-21(14)17)22(29)24-15-5-3-6-16(11-15)27-10-4-9-26(2)20(28)13-27/h14-19,21,25H,3-13H2,1-2H3,(H,24,29)/t14?,15-,16-,17?,18?,19?,21?/m0/s1.
What are the key properties of 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 408.56 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).