N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide

C29H38FN5O3 — CID 23910354

IUPACN-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H38FN5O3/c1-29(2,3)20-26(36)32-24-19-22(28(38)35-15-11-31-12-16-35)7-10-25(24)33-13-4-14-34(18-17-33)27(37)21-5-8-23(30)9-6-21/h5-10,19,31H,4,11-18,20H2,1-3H3,(H,32,36)
InChIKeyQIZBURVWBGHVAI-UHFFFAOYSA-N
MW523.65 g/mol
LogP3.60
Rot. Bonds5

About N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide

N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 23910354) has the molecular formula C29H38FN5O3 and a molecular weight of 523.65 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
PubChem CID23910354
Molecular FormulaC29H38FN5O3
Molecular Weight523.65 g/mol
Exact Mass523.30
IUPAC NameN-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H38FN5O3/c1-29(2,3)20-26(36)32-24-19-22(28(38)35-15-11-31-12-16-35)7-10-25(24)33-13-4-14-34(18-17-33)27(37)21-5-8-23(30)9-6-21/h5-10,19,31H,4,11-18,20H2,1-3H3,(H,32,36)
InChIKeyQIZBURVWBGHVAI-UHFFFAOYSA-N
XLogP3.60
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide
CID 23996089
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23937986
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23800085
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide (CID 23910354) is N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is QIZBURVWBGHVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O3/c1-29(2,3)20-26(36)32-24-19-22(28(38)35-15-11-31-12-16-35)7-10-25(24)33-13-4-14-34(18-17-33)27(37)21-5-8-23(30)9-6-21/h5-10,19,31H,4,11-18,20H2,1-3H3,(H,32,36).
What are the key properties of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide?
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 523.65 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23910354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).