4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H34FN3O2 — CID 167348606

IUPAC4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3C(=O)N(C)CCC4CCCCC43)NC12
InChIInChI=1S/C21H34FN3O2/c1-12-7-8-16(22)15-11-17(23-18(12)15)20(26)24-19-14-6-4-3-5-13(14)9-10-25(2)21(19)27/h12-19,23H,3-11H2,1-2H3,(H,24,26)
InChIKeySDUNAPCEOQUPNT-UHFFFAOYSA-N
MW379.52 g/mol
LogP2.25
Rot. Bonds2

About 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348606) has the molecular formula C21H34FN3O2 and a molecular weight of 379.52 g/mol. Its IUPAC name is 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348606
Molecular FormulaC21H34FN3O2
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC Name4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3C(=O)N(C)CCC4CCCCC43)NC12
InChIInChI=1S/C21H34FN3O2/c1-12-7-8-16(22)15-11-17(23-18(12)15)20(26)24-19-14-6-4-3-5-13(14)9-10-25(2)21(19)27/h12-19,23H,3-11H2,1-2H3,(H,24,26)
InChIKeySDUNAPCEOQUPNT-UHFFFAOYSA-N
XLogP2.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348606) is 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)NC3C(=O)N(C)CCC4CCCCC43)NC12.
What is the InChIKey of 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is SDUNAPCEOQUPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O2/c1-12-7-8-16(22)15-11-17(23-18(12)15)20(26)24-19-14-6-4-3-5-13(14)9-10-25(2)21(19)27/h12-19,23H,3-11H2,1-2H3,(H,24,26).
What are the key properties of 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 379.52 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-methyl-N-(3-methyl-4-oxo-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).