2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate

C19H25FN2O3 — CID 76879607

IUPAC2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(C(=O)C=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN2O3/c1-15(2)14-25-19(24)22-11-3-10-21(12-13-22)18(23)9-6-16-4-7-17(20)8-5-16/h4-9,15H,3,10-14H2,1-2H3
InChIKeySWEKMXOHDUMCML-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.17
Rot. Bonds4

About 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate

2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate (PubChem CID 76879607) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate
PubChem CID76879607
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(C(=O)C=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN2O3/c1-15(2)14-25-19(24)22-11-3-10-21(12-13-22)18(23)9-6-16-4-7-17(20)8-5-16/h4-9,15H,3,10-14H2,1-2H3
InChIKeySWEKMXOHDUMCML-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.17
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

(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 77015524
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
2-methylpropyl 4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110911555
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 75462658
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 12634883

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate (CID 76879607) is 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CCCN(C(=O)C=Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is SWEKMXOHDUMCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-15(2)14-25-19(24)22-11-3-10-21(12-13-22)18(23)9-6-16-4-7-17(20)8-5-16/h4-9,15H,3,10-14H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 76879607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).