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

C26H33N3O3 — CID 121389734

IUPAC(4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CC4CCOCC4)cc32)CC1
InChIInChI=1S/C26H33N3O3/c1-31-22-7-5-20(6-8-22)26(30)29-17-21-3-2-12-27-25(21)28-23-9-4-19(16-24(23)29)15-18-10-13-32-14-11-18/h2-4,9,12,16,18,20,22H,5-8,10-11,13-15,17H2,1H3,(H,27,28)
InChIKeyLWZNFSXOBICSEQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.85
Rot. Bonds4

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

(4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121389734) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121389734
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CC4CCOCC4)cc32)CC1
InChIInChI=1S/C26H33N3O3/c1-31-22-7-5-20(6-8-22)26(30)29-17-21-3-2-12-27-25(21)28-23-9-4-19(16-24(23)29)15-18-10-13-32-14-11-18/h2-4,9,12,16,18,20,22H,5-8,10-11,13-15,17H2,1H3,(H,27,28)
InChIKeyLWZNFSXOBICSEQ-UHFFFAOYSA-N
XLogP4.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121389734) is (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CC4CCOCC4)cc32)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is LWZNFSXOBICSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-31-22-7-5-20(6-8-22)26(30)29-17-21-3-2-12-27-25(21)28-23-9-4-19(16-24(23)29)15-18-10-13-32-14-11-18/h2-4,9,12,16,18,20,22H,5-8,10-11,13-15,17H2,1H3,(H,27,28).
What are the key properties of (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 435.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[8-(oxan-4-ylmethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121389734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).