(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

C20H19BrF3N3O — CID 121389682

IUPAC(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(Br)cc21
InChIInChI=1S/C20H19BrF3N3O/c21-15-7-8-16-17(10-15)27(11-13-2-1-9-25-18(13)26-16)19(28)12-3-5-14(6-4-12)20(22,23)24/h1-2,7-10,12,14H,3-6,11H2,(H,25,26)
InChIKeyKNNZFNCZEFQGKI-UHFFFAOYSA-N
MW454.29 g/mol
LogP5.80
Rot. Bonds1

About (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 121389682) has the molecular formula C20H19BrF3N3O and a molecular weight of 454.29 g/mol. Its IUPAC name is (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID121389682
Molecular FormulaC20H19BrF3N3O
Molecular Weight454.29 g/mol
Exact Mass453.07
IUPAC Name(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(Br)cc21
InChIInChI=1S/C20H19BrF3N3O/c21-15-7-8-16-17(10-15)27(11-13-2-1-9-25-18(13)26-16)19(28)12-3-5-14(6-4-12)20(22,23)24/h1-2,7-10,12,14H,3-6,11H2,(H,25,26)
InChIKeyKNNZFNCZEFQGKI-UHFFFAOYSA-N
XLogP5.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 121389541
3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one
CID 121389548
(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone
CID 129102775
[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121379844
[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121379696
[(1R,3S,4R)-4-ethyl-3-(trifluoromethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 146174900
[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone
CID 154974283
[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389803
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389787
cyclohexyl-[8-[methyl(oxan-4-yl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 154974784
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanone
CID 121389831

Frequently Asked Questions

What is the IUPAC name of (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (CID 121389682) is (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCC(C(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(Br)cc21.
What is the InChIKey of (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is KNNZFNCZEFQGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N3O/c21-15-7-8-16-17(10-15)27(11-13-2-1-9-25-18(13)26-16)19(28)12-3-5-14(6-4-12)20(22,23)24/h1-2,7-10,12,14H,3-6,11H2,(H,25,26).
What are the key properties of (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 454.29 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 121389682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).