1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one

C19H22F2N2O3 — CID 166417269

IUPAC1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCOc3ccccc3C2C(F)F)CC1
InChIInChI=1S/C19H22F2N2O3/c1-2-16(24)22-9-7-13(8-10-22)19(25)23-11-12-26-15-6-4-3-5-14(15)17(23)18(20)21/h2-6,13,17-18H,1,7-12H2
InChIKeyFDRVHQPGBAZQIA-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.64
Rot. Bonds3

About 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166417269) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166417269
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCOc3ccccc3C2C(F)F)CC1
InChIInChI=1S/C19H22F2N2O3/c1-2-16(24)22-9-7-13(8-10-22)19(25)23-11-12-26-15-6-4-3-5-14(15)17(23)18(20)21/h2-6,13,17-18H,1,7-12H2
InChIKeyFDRVHQPGBAZQIA-UHFFFAOYSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166407788
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037
[1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidin-4-yl] hypofluorite
CID 134242940
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412778
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166403460
(2S)-1-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-2-ol
CID 167874480
1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166410765
1-[4-(3-ethyl-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411061
1-[4-(pyridine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 152798944
1-[4-[2-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405304

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166417269) is 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCOc3ccccc3C2C(F)F)CC1.
What is the InChIKey of 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FDRVHQPGBAZQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c1-2-16(24)22-9-7-13(8-10-22)19(25)23-11-12-26-15-6-4-3-5-14(15)17(23)18(20)21/h2-6,13,17-18H,1,7-12H2.
What are the key properties of 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 364.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(difluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166417269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).