(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

C18H17F2N3O2 — CID 110798837

IUPAC(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H17F2N3O2/c19-15-5-4-13(11-16(15)20)17(24)22-7-2-8-23(10-9-22)18(25)14-3-1-6-21-12-14/h1,3-6,11-12H,2,7-10H2
InChIKeyQVKBKWHZVYNLMM-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.35
Rot. Bonds2

About (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110798837) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110798837
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H17F2N3O2/c19-15-5-4-13(11-16(15)20)17(24)22-7-2-8-23(10-9-22)18(25)14-3-1-6-21-12-14/h1,3-6,11-12H,2,7-10H2
InChIKeyQVKBKWHZVYNLMM-UHFFFAOYSA-N
XLogP2.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808459
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924503
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
(3,4-difluorophenyl)-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methanone
CID 51105832
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138809682

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110798837) is (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccnc1)N1CCCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QVKBKWHZVYNLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c19-15-5-4-13(11-16(15)20)17(24)22-7-2-8-23(10-9-22)18(25)14-3-1-6-21-12-14/h1,3-6,11-12H,2,7-10H2.
What are the key properties of (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 345.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110798837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).