4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one

C17H19F3N2O2 — CID 42540206

IUPAC4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
SMILESO=C(Cc1c(F)cc(F)cc1F)N1CCC(=O)N(CC2CC2)CC1
InChIInChI=1S/C17H19F3N2O2/c18-12-7-14(19)13(15(20)8-12)9-17(24)21-4-3-16(23)22(6-5-21)10-11-1-2-11/h7-8,11H,1-6,9-10H2
InChIKeyOPYAXMVVSGDODH-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.12
Rot. Bonds4

About 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one (PubChem CID 42540206) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
PubChem CID42540206
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
SMILESO=C(Cc1c(F)cc(F)cc1F)N1CCC(=O)N(CC2CC2)CC1
InChIInChI=1S/C17H19F3N2O2/c18-12-7-14(19)13(15(20)8-12)9-17(24)21-4-3-16(23)22(6-5-21)10-11-1-2-11/h7-8,11H,1-6,9-10H2
InChIKeyOPYAXMVVSGDODH-UHFFFAOYSA-N
XLogP2.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropylmethyl)-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 29184258
4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 56853387
1-(4-methylpiperidin-1-yl)-2-(2,4,6-trifluorophenyl)ethanone
CID 110487580
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 72914351
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
2-(cyclopropylmethyl)-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72923432
1-phenylmethoxy-8-[2-(2,4,6-trifluorophenyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 56852502
1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one
CID 26317705
2-[4-(aminomethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 63589421
1-cyclopentyl-4-(cyclopropylmethyl)-1,4-diazepan-5-one
CID 26344581
2-(2,6-difluorophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 118398596
1-(2-cyclopentylacetyl)-4-propyl-1,4-diazepan-5-one
CID 26349680

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one (CID 42540206) is 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one is O=C(Cc1c(F)cc(F)cc1F)N1CCC(=O)N(CC2CC2)CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one?
The InChIKey is OPYAXMVVSGDODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-12-7-14(19)13(15(20)8-12)9-17(24)21-4-3-16(23)22(6-5-21)10-11-1-2-11/h7-8,11H,1-6,9-10H2.
What are the key properties of 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one has a molecular weight of 340.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42540206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).