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

C30H32F2N6O3 — CID 23963893

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cccnc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C30H32F2N6O3/c31-24-7-5-21(18-25(24)32)28(39)35-26-19-22(29(40)37-12-2-10-33-11-15-37)6-8-27(26)36-13-3-14-38(17-16-36)30(41)23-4-1-9-34-20-23/h1,4-9,18-20,33H,2-3,10-17H2,(H,35,39)
InChIKeyKNIWACPONZOFAB-UHFFFAOYSA-N
MW562.62 g/mol
LogP3.40
Rot. Bonds5

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

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide (PubChem CID 23963893) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
PubChem CID23963893
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cccnc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C30H32F2N6O3/c31-24-7-5-21(18-25(24)32)28(39)35-26-19-22(29(40)37-12-2-10-33-11-15-37)6-8-27(26)36-13-3-14-38(17-16-36)30(41)23-4-1-9-34-20-23/h1,4-9,18-20,33H,2-3,10-17H2,(H,35,39)
InChIKeyKNIWACPONZOFAB-UHFFFAOYSA-N
XLogP3.40
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide
CID 23821988
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
CID 23731943
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-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23884204
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 23995738
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide (CID 23963893) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cccnc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide?
The InChIKey is KNIWACPONZOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c31-24-7-5-21(18-25(24)32)28(39)35-26-19-22(29(40)37-12-2-10-33-11-15-37)6-8-27(26)36-13-3-14-38(17-16-36)30(41)23-4-1-9-34-20-23/h1,4-9,18-20,33H,2-3,10-17H2,(H,35,39).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide has a molecular weight of 562.62 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide is sourced from PubChem (CID 23963893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).