4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide

C16H19F2N3O3 — CID 72684452

IUPAC4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(C(=O)C=Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C16H19F2N3O3/c17-15(18)24-13-5-2-1-4-12(13)6-7-14(22)20-8-3-9-21(11-10-20)16(19)23/h1-2,4-7,15H,3,8-11H2,(H2,19,23)
InChIKeyIRCKJKLTZLVCAQ-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.91
Rot. Bonds4

About 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide

4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide (PubChem CID 72684452) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
PubChem CID72684452
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(C(=O)C=Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C16H19F2N3O3/c17-15(18)24-13-5-2-1-4-12(13)6-7-14(22)20-8-3-9-21(11-10-20)16(19)23/h1-2,4-7,15H,3,8-11H2,(H2,19,23)
InChIKeyIRCKJKLTZLVCAQ-UHFFFAOYSA-N
XLogP1.91
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905990
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 16596357
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109
(E)-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 78882307
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55619626

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide (CID 72684452) is 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(C(=O)C=Cc2ccccc2OC(F)F)CC1.
What is the InChIKey of 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IRCKJKLTZLVCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c17-15(18)24-13-5-2-1-4-12(13)6-7-14(22)20-8-3-9-21(11-10-20)16(19)23/h1-2,4-7,15H,3,8-11H2,(H2,19,23).
What are the key properties of 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide?
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 339.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72684452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).