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

C31H34FN5O3 — CID 23849519

IUPACN-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C31H34FN5O3/c32-26-10-4-9-24(21-26)29(38)34-27-22-25(31(40)36-15-5-13-33-14-18-36)11-12-28(27)35-16-6-17-37(20-19-35)30(39)23-7-2-1-3-8-23/h1-4,7-12,21-22,33H,5-6,13-20H2,(H,34,38)
InChIKeyMYIUUMADHCJEDR-UHFFFAOYSA-N
MW543.64 g/mol
LogP3.87
Rot. Bonds5

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

N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide (PubChem CID 23849519) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
PubChem CID23849519
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC NameN-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C31H34FN5O3/c32-26-10-4-9-24(21-26)29(38)34-27-22-25(31(40)36-15-5-13-33-14-18-36)11-12-28(27)35-16-6-17-37(20-19-35)30(39)23-7-2-1-3-8-23/h1-4,7-12,21-22,33H,5-6,13-20H2,(H,34,38)
InChIKeyMYIUUMADHCJEDR-UHFFFAOYSA-N
XLogP3.87
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
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]-4-fluorobenzamide
CID 23877457
N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23763411
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
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-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide?
The IUPAC name of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide (CID 23849519) is N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2ccccc2)CC1)c1cccc(F)c1.
What is the InChIKey of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide?
The InChIKey is MYIUUMADHCJEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c32-26-10-4-9-24(21-26)29(38)34-27-22-25(31(40)36-15-5-13-33-14-18-36)11-12-28(27)35-16-6-17-37(20-19-35)30(39)23-7-2-1-3-8-23/h1-4,7-12,21-22,33H,5-6,13-20H2,(H,34,38).
What are the key properties of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide?
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide has a molecular weight of 543.64 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide is sourced from PubChem (CID 23849519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).