4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C16H21F2N3O2 — CID 110813489

IUPAC4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H21F2N3O2/c1-11(2)19-16(23)21-7-3-6-20(8-9-21)15(22)13-10-12(17)4-5-14(13)18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyAONYATILPBLAAT-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.23
Rot. Bonds2

About 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110813489) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110813489
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H21F2N3O2/c1-11(2)19-16(23)21-7-3-6-20(8-9-21)15(22)13-10-12(17)4-5-14(13)18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyAONYATILPBLAAT-UHFFFAOYSA-N
XLogP2.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811718
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 91022778
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
(2,5-difluorophenyl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 78802706
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110813489) is 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is AONYATILPBLAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-11(2)19-16(23)21-7-3-6-20(8-9-21)15(22)13-10-12(17)4-5-14(13)18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23).
What are the key properties of 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 325.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).