[8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

C27H33F3N4O2 — CID 121379729

IUPAC[8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CN(C)C(C4CC4)C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H33F3N4O2/c1-33(24(18-6-7-18)27(28,29)30)15-17-5-12-22-23(14-17)34(16-20-4-3-13-31-25(20)32-22)26(35)19-8-10-21(36-2)11-9-19/h3-5,12-14,18-19,21,24H,6-11,15-16H2,1-2H3,(H,31,32)
InChIKeyFEFCSXKHXSPMCY-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.65
Rot. Bonds6

About [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

[8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 121379729) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
PubChem CID121379729
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name[8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CN(C)C(C4CC4)C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H33F3N4O2/c1-33(24(18-6-7-18)27(28,29)30)15-17-5-12-22-23(14-17)34(16-20-4-3-13-31-25(20)32-22)26(35)19-8-10-21(36-2)11-9-19/h3-5,12-14,18-19,21,24H,6-11,15-16H2,1-2H3,(H,31,32)
InChIKeyFEFCSXKHXSPMCY-UHFFFAOYSA-N
XLogP5.65
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (CID 121379729) is [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CN(C)C(C4CC4)C(F)(F)F)cc32)CC1.
What is the InChIKey of [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is FEFCSXKHXSPMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-33(24(18-6-7-18)27(28,29)30)15-17-5-12-22-23(14-17)34(16-20-4-3-13-31-25(20)32-22)26(35)19-8-10-21(36-2)11-9-19/h3-5,12-14,18-19,21,24H,6-11,15-16H2,1-2H3,(H,31,32).
What are the key properties of [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
[8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 502.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[(1-cyclopropyl-2,2,2-trifluoroethyl)-methylamino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 121379729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).