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

C25H29F3N4O2 — CID 121379667

IUPAC(4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CNC4(C(F)(F)F)CC4)cc32)CC1
InChIInChI=1S/C25H29F3N4O2/c1-34-19-7-5-17(6-8-19)23(33)32-15-18-3-2-12-29-22(18)31-20-9-4-16(13-21(20)32)14-30-24(10-11-24)25(26,27)28/h2-4,9,12-13,17,19,30H,5-8,10-11,14-15H2,1H3,(H,29,31)
InChIKeyDVWQUTOSVXXWKK-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.06
Rot. Bonds5

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

(4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121379667) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121379667
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name(4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CNC4(C(F)(F)F)CC4)cc32)CC1
InChIInChI=1S/C25H29F3N4O2/c1-34-19-7-5-17(6-8-19)23(33)32-15-18-3-2-12-29-22(18)31-20-9-4-16(13-21(20)32)14-30-24(10-11-24)25(26,27)28/h2-4,9,12-13,17,19,30H,5-8,10-11,14-15H2,1H3,(H,29,31)
InChIKeyDVWQUTOSVXXWKK-UHFFFAOYSA-N
XLogP5.06
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121379667) is (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CNC4(C(F)(F)F)CC4)cc32)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is DVWQUTOSVXXWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-34-19-7-5-17(6-8-19)23(33)32-15-18-3-2-12-29-22(18)31-20-9-4-16(13-21(20)32)14-30-24(10-11-24)25(26,27)28/h2-4,9,12-13,17,19,30H,5-8,10-11,14-15H2,1H3,(H,29,31).
What are the key properties of (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 474.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[8-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121379667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).