(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C17H17F2N3O2 — CID 110816676

IUPAC(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H17F2N3O2/c18-13-5-4-12(11-14(13)19)16(23)21-7-2-8-22(10-9-21)17(24)15-3-1-6-20-15/h1,3-6,11,20H,2,7-10H2
InChIKeyABNMVPKUTOEIBO-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.28
Rot. Bonds2

About (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816676) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816676
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H17F2N3O2/c18-13-5-4-12(11-14(13)19)16(23)21-7-2-8-22(10-9-21)17(24)15-3-1-6-20-15/h1,3-6,11,20H,2,7-10H2
InChIKeyABNMVPKUTOEIBO-UHFFFAOYSA-N
XLogP2.28
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
(4-fluoro-3-methylphenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110814912
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
(3,4-difluorophenyl)-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081265
5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110815622
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816607
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816676) is (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ABNMVPKUTOEIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c18-13-5-4-12(11-14(13)19)16(23)21-7-2-8-22(10-9-21)17(24)15-3-1-6-20-15/h1,3-6,11,20H,2,7-10H2.
What are the key properties of (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 333.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).