4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide

C24H33FN4O2 — CID 70334655

IUPAC4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
SMILESCC(C)CC1(C)N=C(N)C=C(CC2CCN(C(=O)Nc3ccccc3F)CC2)CC1=O
InChIInChI=1S/C24H33FN4O2/c1-16(2)15-24(3)21(30)13-18(14-22(26)28-24)12-17-8-10-29(11-9-17)23(31)27-20-7-5-4-6-19(20)25/h4-7,14,16-17H,8-13,15H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyACNYFLZXDYLQTI-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.52
Rot. Bonds5

About 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide

4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide (PubChem CID 70334655) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
PubChem CID70334655
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
SMILESCC(C)CC1(C)N=C(N)C=C(CC2CCN(C(=O)Nc3ccccc3F)CC2)CC1=O
InChIInChI=1S/C24H33FN4O2/c1-16(2)15-24(3)21(30)13-18(14-22(26)28-24)12-17-8-10-29(11-9-17)23(31)27-20-7-5-4-6-19(20)25/h4-7,14,16-17H,8-13,15H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyACNYFLZXDYLQTI-UHFFFAOYSA-N
XLogP4.52
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide (CID 70334655) is 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide is CC(C)CC1(C)N=C(N)C=C(CC2CCN(C(=O)Nc3ccccc3F)CC2)CC1=O.
What is the InChIKey of 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is ACNYFLZXDYLQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-16(2)15-24(3)21(30)13-18(14-22(26)28-24)12-17-8-10-29(11-9-17)23(31)27-20-7-5-4-6-19(20)25/h4-7,14,16-17H,8-13,15H2,1-3H3,(H2,26,28)(H,27,31).
What are the key properties of 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-amino-2-methyl-2-(2-methylpropyl)-3-oxo-4H-azepin-5-yl]methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 70334655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).