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

C23H26F3N3O2 — CID 121379717

IUPAC(4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H26F3N3O2/c1-14(2)31-18-8-5-15(6-9-18)22(30)29-13-16-4-3-11-27-21(16)28-19-10-7-17(12-20(19)29)23(24,25)26/h3-4,7,10-12,14-15,18H,5-6,8-9,13H2,1-2H3,(H,27,28)
InChIKeyZWTSBWKKYXGVCS-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.67
Rot. Bonds3

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

(4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121379717) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121379717
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H26F3N3O2/c1-14(2)31-18-8-5-15(6-9-18)22(30)29-13-16-4-3-11-27-21(16)28-19-10-7-17(12-20(19)29)23(24,25)26/h3-4,7,10-12,14-15,18H,5-6,8-9,13H2,1-2H3,(H,27,28)
InChIKeyZWTSBWKKYXGVCS-UHFFFAOYSA-N
XLogP5.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone with MolForge

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Related Compounds

N-(2'-((4-fluorophenyl)amino)-4,4'-bipyridin-2-yl)-4-methoxycyclohexanecarboxamide
CID 10364826
US10442819, Example 300
CID 121389674
IDH1 Inhibitor 5
CID 121389678
US10442819, Example 191
CID 121389708
US10442819, Example 318
CID 121389859
US10399972, Example 62
CID 129080653
US10399972, Example 24
CID 129080665
US10399972, Example 63
CID 129080715
US10399972, Example 13
CID 129080731
[3-Methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 166625720
[8-(Oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 166626495
[5-methyl-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 166630268

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121379717) is (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is ZWTSBWKKYXGVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-14(2)31-18-8-5-15(6-9-18)22(30)29-13-16-4-3-11-27-21(16)28-19-10-7-17(12-20(19)29)23(24,25)26/h3-4,7,10-12,14-15,18H,5-6,8-9,13H2,1-2H3,(H,27,28).
What are the key properties of (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 433.47 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxycyclohexyl)-[8-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121379717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).