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

C25H22F3N3O — CID 22317431

IUPAC7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(C)C)c3)c1)=N2
InChIInChI=1S/C25H22F3N3O/c1-14(2)20-11-17(7-8-29-20)16-5-4-6-18(10-16)21-13-24(32)31-23-12-19(25(26,27)28)15(3)9-22(23)30-21/h4-12,14H,13H2,1-3H3,(H,31,32)
InChIKeyOSKFHCGAJCHTQP-UHFFFAOYSA-N
MW437.47 g/mol
LogP6.66
Rot. Bonds3

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

7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317431) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317431
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(C)C)c3)c1)=N2
InChIInChI=1S/C25H22F3N3O/c1-14(2)20-11-17(7-8-29-20)16-5-4-6-18(10-16)21-13-24(32)31-23-12-19(25(26,27)28)15(3)9-22(23)30-21/h4-12,14H,13H2,1-3H3,(H,31,32)
InChIKeyOSKFHCGAJCHTQP-UHFFFAOYSA-N
XLogP6.66
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11158623
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4-methyl-3-(2-(quinoxalin-2-yl)ethynyl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109024
4-Acetamido-N-(2-amino-5-(pyridin-4-yl)phenyl)benzamide
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(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 42639933
3-Amino-n-(isoquinolin-6-yl)-2-phenylpropanamide
CID 46183900
3-amino-2-(4-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 46184600
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 49797851
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(5-oxopyrrolidin-3-yl)pyridin-3-yl]-N,2-dimethylpropanamide
CID 52932923
US10251893, Cpd 50
CID 58447907
(2S)-3-amino-N-isoquinolin-6-yl-2-phenylpropanamide
CID 127031527

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317431) is 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(C)C)c3)c1)=N2.
What is the InChIKey of 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is OSKFHCGAJCHTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c1-14(2)20-11-17(7-8-29-20)16-5-4-6-18(10-16)21-13-24(32)31-23-12-19(25(26,27)28)15(3)9-22(23)30-21/h4-12,14H,13H2,1-3H3,(H,31,32).
What are the key properties of 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 437.47 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-(2-propan-2-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).