(3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

C17H19F5N2O2 — CID 70320002

IUPAC(3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESO=C1NCCCN(C(=O)CCCc2ccc(F)cc2F)[C@@H]1CC(F)(F)F
InChIInChI=1S/C17H19F5N2O2/c18-12-6-5-11(13(19)9-12)3-1-4-15(25)24-8-2-7-23-16(26)14(24)10-17(20,21)22/h5-6,9,14H,1-4,7-8,10H2,(H,23,26)/t14-/m1/s1
InChIKeySSTVDZNVQAVJOP-CQSZACIVSA-N
MW378.34 g/mol
LogP2.96
Rot. Bonds5

About (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

(3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (PubChem CID 70320002) has the molecular formula C17H19F5N2O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
PubChem CID70320002
Molecular FormulaC17H19F5N2O2
Molecular Weight378.34 g/mol
Exact Mass378.14
IUPAC Name(3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESO=C1NCCCN(C(=O)CCCc2ccc(F)cc2F)[C@@H]1CC(F)(F)F
InChIInChI=1S/C17H19F5N2O2/c18-12-6-5-11(13(19)9-12)3-1-4-15(25)24-8-2-7-23-16(26)14(24)10-17(20,21)22/h5-6,9,14H,1-4,7-8,10H2,(H,23,26)/t14-/m1/s1
InChIKeySSTVDZNVQAVJOP-CQSZACIVSA-N
XLogP2.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (CID 70320002) is (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is O=C1NCCCN(C(=O)CCCc2ccc(F)cc2F)[C@@H]1CC(F)(F)F.
What is the InChIKey of (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The InChIKey is SSTVDZNVQAVJOP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19F5N2O2/c18-12-6-5-11(13(19)9-12)3-1-4-15(25)24-8-2-7-23-16(26)14(24)10-17(20,21)22/h5-6,9,14H,1-4,7-8,10H2,(H,23,26)/t14-/m1/s1.
What are the key properties of (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
(3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one has a molecular weight of 378.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2,4-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 70320002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).