(4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone

C18H16FN3O — CID 155902277

IUPAC(4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2nc3ccccc3n2CC1
InChIInChI=1S/C18H16FN3O/c19-14-7-5-13(6-8-14)18(23)21-10-9-17-20-15-3-1-2-4-16(15)22(17)12-11-21/h1-8H,9-12H2
InChIKeyOMULRICTDSBINU-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.87
Rot. Bonds1

About (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone

(4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone (PubChem CID 155902277) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone
PubChem CID155902277
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name(4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2nc3ccccc3n2CC1
InChIInChI=1S/C18H16FN3O/c19-14-7-5-13(6-8-14)18(23)21-10-9-17-20-15-3-1-2-4-16(15)22(17)12-11-21/h1-8H,9-12H2
InChIKeyOMULRICTDSBINU-UHFFFAOYSA-N
XLogP2.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxamide
CID 3238265
(4-fluorophenyl)-[4-(quinoline-2-carbonyl)piperazin-1-yl]methanone
CID 38388017
3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl-(3,5-dimethoxyphenyl)methanone
CID 110867060
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
CID 110168643
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl-(3-methoxyphenyl)methanone
CID 110872433
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 8967221
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
[4-[4-(dimethylamino)quinazolin-2-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 146092204

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone (CID 155902277) is (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone is O=C(c1ccc(F)cc1)N1CCc2nc3ccccc3n2CC1.
What is the InChIKey of (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone?
The InChIKey is OMULRICTDSBINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-14-7-5-13(6-8-14)18(23)21-10-9-17-20-15-3-1-2-4-16(15)22(17)12-11-21/h1-8H,9-12H2.
What are the key properties of (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone?
(4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone has a molecular weight of 309.34 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone is sourced from PubChem (CID 155902277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).