N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide

C31H32F3N5O3 — CID 23877457

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H32F3N5O3/c32-24-6-3-21(4-7-24)29(40)36-27-19-22(30(41)38-11-1-9-35-10-14-38)5-8-28(27)37-12-2-13-39(16-15-37)31(42)23-17-25(33)20-26(34)18-23/h3-8,17-20,35H,1-2,9-16H2,(H,36,40)
InChIKeySODRQORQLXJFMP-UHFFFAOYSA-N
MW579.62 g/mol
LogP4.14
Rot. Bonds5

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide (PubChem CID 23877457) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
PubChem CID23877457
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H32F3N5O3/c32-24-6-3-21(4-7-24)29(40)36-27-19-22(30(41)38-11-1-9-35-10-14-38)5-8-28(27)37-12-2-13-39(16-15-37)31(42)23-17-25(33)20-26(34)18-23/h3-8,17-20,35H,1-2,9-16H2,(H,36,40)
InChIKeySODRQORQLXJFMP-UHFFFAOYSA-N
XLogP4.14
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23910157
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]cyclopropanecarboxamide
CID 23825072
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
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23910354
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide (CID 23877457) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide?
The InChIKey is SODRQORQLXJFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c32-24-6-3-21(4-7-24)29(40)36-27-19-22(30(41)38-11-1-9-35-10-14-38)5-8-28(27)37-12-2-13-39(16-15-37)31(42)23-17-25(33)20-26(34)18-23/h3-8,17-20,35H,1-2,9-16H2,(H,36,40).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide has a molecular weight of 579.62 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 23877457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).