(2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

C34H32F3N5O3 — CID 158172180

IUPAC(2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C34H32F3N5O3/c1-3-20(2)31(43)40-28-19-42(32(44)22-12-14-38-15-13-22)30-16-23(34(35,36)37)10-11-29(30)41(33(28)45)18-26-24-6-4-5-7-27(24)39-17-25(26)21-8-9-21/h4-7,10-17,20-21,28H,3,8-9,18-19H2,1-2H3,(H,40,43)/t20-,28+/m1/s1
InChIKeyFXOXLTULINVRLL-NGOKVRLYSA-N
MW615.66 g/mol
LogP6.25
Rot. Bonds7

About (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

(2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (PubChem CID 158172180) has the molecular formula C34H32F3N5O3 and a molecular weight of 615.66 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
PubChem CID158172180
Molecular FormulaC34H32F3N5O3
Molecular Weight615.66 g/mol
Exact Mass615.25
IUPAC Name(2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C34H32F3N5O3/c1-3-20(2)31(43)40-28-19-42(32(44)22-12-14-38-15-13-22)30-16-23(34(35,36)37)10-11-29(30)41(33(28)45)18-26-24-6-4-5-7-27(24)39-17-25(26)21-8-9-21/h4-7,10-17,20-21,28H,3,8-9,18-19H2,1-2H3,(H,40,43)/t20-,28+/m1/s1
InChIKeyFXOXLTULINVRLL-NGOKVRLYSA-N
XLogP6.25
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (CID 158172180) is (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O.
What is the InChIKey of (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?
The InChIKey is FXOXLTULINVRLL-NGOKVRLYSA-N. The full InChI is InChI=1S/C34H32F3N5O3/c1-3-20(2)31(43)40-28-19-42(32(44)22-12-14-38-15-13-22)30-16-23(34(35,36)37)10-11-29(30)41(33(28)45)18-26-24-6-4-5-7-27(24)39-17-25(26)21-8-9-21/h4-7,10-17,20-21,28H,3,8-9,18-19H2,1-2H3,(H,40,43)/t20-,28+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?
(2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide has a molecular weight of 615.66 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 158172180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).