4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C27H24F3N3O — CID 22317279

IUPAC4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C4CCCC4)c3)c1)=N2
InChIInChI=1S/C27H24F3N3O/c1-16-11-24-25(14-21(16)27(28,29)30)33-26(34)15-23(32-24)20-8-4-7-18(12-20)19-9-10-31-22(13-19)17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,33,34)
InChIKeyDKJNQISCRXNASW-UHFFFAOYSA-N
MW463.50 g/mol
LogP7.20
Rot. Bonds3

About 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317279) has the molecular formula C27H24F3N3O and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317279
Molecular FormulaC27H24F3N3O
Molecular Weight463.50 g/mol
Exact Mass463.19
IUPAC Name4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C4CCCC4)c3)c1)=N2
InChIInChI=1S/C27H24F3N3O/c1-16-11-24-25(14-21(16)27(28,29)30)33-26(34)15-23(32-24)20-8-4-7-18(12-20)19-9-10-31-22(13-19)17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,33,34)
InChIKeyDKJNQISCRXNASW-UHFFFAOYSA-N
XLogP7.20
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317279) is 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C4CCCC4)c3)c1)=N2.
What is the InChIKey of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is DKJNQISCRXNASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O/c1-16-11-24-25(14-21(16)27(28,29)30)33-26(34)15-23(32-24)20-8-4-7-18(12-20)19-9-10-31-22(13-19)17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,33,34).
What are the key properties of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 463.50 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).