N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide

C25H21F3N4O2 — CID 18969032

IUPACN-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2cnccc21
InChIInChI=1S/C25H21F3N4O2/c1-32-20-13-14-29-15-19(20)22(17-5-3-2-4-6-17)31-23(24(32)34)30-21(33)12-9-16-7-10-18(11-8-16)25(26,27)28/h2-8,10-11,13-15,23H,9,12H2,1H3,(H,30,33)
InChIKeyDDJVIPFGTSRANB-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.99
Rot. Bonds5

About N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide

N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 18969032) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID18969032
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC NameN-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2cnccc21
InChIInChI=1S/C25H21F3N4O2/c1-32-20-13-14-29-15-19(20)22(17-5-3-2-4-6-17)31-23(24(32)34)30-21(33)12-9-16-7-10-18(11-8-16)25(26,27)28/h2-8,10-11,13-15,23H,9,12H2,1H3,(H,30,33)
InChIKeyDDJVIPFGTSRANB-UHFFFAOYSA-N
XLogP3.99
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67648195
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 22984534
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11744572
2-(3-methoxyphenyl)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 14208290
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
CID 14208310
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
(2S)-2-methyl-3-(3-methylbutoxy)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10141141
N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
CID 52933165
N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide
CID 54083697
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 18969032) is N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide is CN1C(=O)C(NC(=O)CCc2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2cnccc21.
What is the InChIKey of N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DDJVIPFGTSRANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-32-20-13-14-29-15-19(20)22(17-5-3-2-4-6-17)31-23(24(32)34)30-21(33)12-9-16-7-10-18(11-8-16)25(26,27)28/h2-8,10-11,13-15,23H,9,12H2,1H3,(H,30,33).
What are the key properties of N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide?
N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 466.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 18969032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).