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

C26H33N3O3 — CID 121389762

IUPAC(4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C26H33N3O3/c1-2-32-22-8-5-19(6-9-22)26(30)29-17-21-4-3-13-27-25(21)28-23-10-7-20(16-24(23)29)18-11-14-31-15-12-18/h3-4,7,10,13,16,18-19,22H,2,5-6,8-9,11-12,14-15,17H2,1H3,(H,27,28)
InChIKeyFEIZZPBGEVBFGV-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.16
Rot. Bonds4

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

(4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121389762) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121389762
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C26H33N3O3/c1-2-32-22-8-5-19(6-9-22)26(30)29-17-21-4-3-13-27-25(21)28-23-10-7-20(16-24(23)29)18-11-14-31-15-12-18/h3-4,7,10,13,16,18-19,22H,2,5-6,8-9,11-12,14-15,17H2,1H3,(H,27,28)
InChIKeyFEIZZPBGEVBFGV-UHFFFAOYSA-N
XLogP5.16
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-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-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121389762) is (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is CCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1.
What is the InChIKey of (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is FEIZZPBGEVBFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-32-22-8-5-19(6-9-22)26(30)29-17-21-4-3-13-27-25(21)28-23-10-7-20(16-24(23)29)18-11-14-31-15-12-18/h3-4,7,10,13,16,18-19,22H,2,5-6,8-9,11-12,14-15,17H2,1H3,(H,27,28).
What are the key properties of (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 435.57 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121389762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).