N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide

C27H18F3N3O — CID 2314330

IUPACN-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18F3N3O/c28-27(29,30)20-14-12-18(13-15-20)21-8-3-4-10-23(21)26(34)32-25-22-9-2-1-7-19(22)17-33-16-6-5-11-24(33)31-25/h1-16H,17H2/b32-25-
InChIKeyYDZIMWJTRCHKDC-MKCFTUBBSA-N
MW457.46 g/mol
LogP6.26
Rot. Bonds2

About N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide

N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 2314330) has the molecular formula C27H18F3N3O and a molecular weight of 457.46 g/mol. Its IUPAC name is N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID2314330
Molecular FormulaC27H18F3N3O
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC NameN-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18F3N3O/c28-27(29,30)20-14-12-18(13-15-20)21-8-3-4-10-23(21)26(34)32-25-22-9-2-1-7-19(22)17-33-16-6-5-11-24(33)31-25/h1-16H,17H2/b32-25-
InChIKeyYDZIMWJTRCHKDC-MKCFTUBBSA-N
XLogP6.26
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)acetamide
CID 2317591
4-benzoyl-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2313426
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
3-bromo-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzamide
CID 2309482
imidazol-1-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59710971
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
CID 159883686
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 111560971
7-[2-[4-(trifluoromethyl)phenyl]benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 139006280
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 166182398
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119636698
3-[4-(trifluoromethyl)phenyl]isoindol-1-one
CID 155385074
N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 154841316

Frequently Asked Questions

What is the IUPAC name of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide (CID 2314330) is N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YDZIMWJTRCHKDC-MKCFTUBBSA-N. The full InChI is InChI=1S/C27H18F3N3O/c28-27(29,30)20-14-12-18(13-15-20)21-8-3-4-10-23(21)26(34)32-25-22-9-2-1-7-19(22)17-33-16-6-5-11-24(33)31-25/h1-16H,17H2/b32-25-.
What are the key properties of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide?
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 457.46 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 2314330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).