N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide

C24H36FN3O3 — CID 90949116

IUPACN'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1CCCCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H36FN3O3/c1-4-7-19(22(26)29)20(14-16(2)3)23(30)27-21-8-5-6-13-28(24(21)31)15-17-9-11-18(25)12-10-17/h9-12,16,19-21H,4-8,13-15H2,1-3H3,(H2,26,29)(H,27,30)/t19?,20?,21-/m0/s1
InChIKeyXBYIVRJPDBMEOU-CBNMVNINSA-N
MW433.57 g/mol
LogP3.39
Rot. Bonds10

About N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide

N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide (PubChem CID 90949116) has the molecular formula C24H36FN3O3 and a molecular weight of 433.57 g/mol. Its IUPAC name is N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide.

Molecular Properties

Compound NameN'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
PubChem CID90949116
Molecular FormulaC24H36FN3O3
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC NameN'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1CCCCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H36FN3O3/c1-4-7-19(22(26)29)20(14-16(2)3)23(30)27-21-8-5-6-13-28(24(21)31)15-17-9-11-18(25)12-10-17/h9-12,16,19-21H,4-8,13-15H2,1-3H3,(H2,26,29)(H,27,30)/t19?,20?,21-/m0/s1
InChIKeyXBYIVRJPDBMEOU-CBNMVNINSA-N
XLogP3.39
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The IUPAC name of N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide (CID 90949116) is N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide.
What is the SMILES notation for N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The canonical SMILES for N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide is CCCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1CCCCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The InChIKey is XBYIVRJPDBMEOU-CBNMVNINSA-N. The full InChI is InChI=1S/C24H36FN3O3/c1-4-7-19(22(26)29)20(14-16(2)3)23(30)27-21-8-5-6-13-28(24(21)31)15-17-9-11-18(25)12-10-17/h9-12,16,19-21H,4-8,13-15H2,1-3H3,(H2,26,29)(H,27,30)/t19?,20?,21-/m0/s1.
What are the key properties of N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide has a molecular weight of 433.57 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide is sourced from PubChem (CID 90949116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).