4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one

C16H27F3N2O — CID 56880050

IUPAC4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
SMILESCC(C)C1CN(CCCC(F)(F)F)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H27F3N2O/c1-12(2)14-11-20(8-3-7-16(17,18)19)9-6-15(22)21(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3
InChIKeyNWBJJCCTIXEMCU-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.30
Rot. Bonds6

About 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one

4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one (PubChem CID 56880050) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
PubChem CID56880050
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
SMILESCC(C)C1CN(CCCC(F)(F)F)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H27F3N2O/c1-12(2)14-11-20(8-3-7-16(17,18)19)9-6-15(22)21(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3
InChIKeyNWBJJCCTIXEMCU-UHFFFAOYSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one (CID 56880050) is 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one is CC(C)C1CN(CCCC(F)(F)F)CCC(=O)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
The InChIKey is NWBJJCCTIXEMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O/c1-12(2)14-11-20(8-3-7-16(17,18)19)9-6-15(22)21(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one has a molecular weight of 320.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-propan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56880050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).