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

C25H26F3N5O2 — CID 121389730

IUPAC(4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4cc(C(F)(F)F)nn4C)cc32)CC1
InChIInChI=1S/C25H26F3N5O2/c1-32-20(13-22(31-32)25(26,27)28)16-7-10-19-21(12-16)33(14-17-4-3-11-29-23(17)30-19)24(34)15-5-8-18(35-2)9-6-15/h3-4,7,10-13,15,18H,5-6,8-9,14H2,1-2H3,(H,29,30)
InChIKeyGXRIDMDUFPLUNK-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.30
Rot. Bonds3

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

(4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121389730) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121389730
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name(4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4cc(C(F)(F)F)nn4C)cc32)CC1
InChIInChI=1S/C25H26F3N5O2/c1-32-20(13-22(31-32)25(26,27)28)16-7-10-19-21(12-16)33(14-17-4-3-11-29-23(17)30-19)24(34)15-5-8-18(35-2)9-6-15/h3-4,7,10-13,15,18H,5-6,8-9,14H2,1-2H3,(H,29,30)
InChIKeyGXRIDMDUFPLUNK-UHFFFAOYSA-N
XLogP5.30
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121389730) is (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4cc(C(F)(F)F)nn4C)cc32)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is GXRIDMDUFPLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-32-20(13-22(31-32)25(26,27)28)16-7-10-19-21(12-16)33(14-17-4-3-11-29-23(17)30-19)24(34)15-5-8-18(35-2)9-6-15/h3-4,7,10-13,15,18H,5-6,8-9,14H2,1-2H3,(H,29,30).
What are the key properties of (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 485.51 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121389730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).