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

C25H31N3O3 — CID 121379713

IUPAC(4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C25H31N3O3/c1-30-21-7-4-18(5-8-21)25(29)28-16-20-3-2-12-26-24(20)27-22-9-6-19(15-23(22)28)17-10-13-31-14-11-17/h2-3,6,9,12,15,17-18,21H,4-5,7-8,10-11,13-14,16H2,1H3,(H,26,27)
InChIKeyQKQHSTXFXARASH-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.77
Rot. Bonds3

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

(4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121379713) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121379713
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C25H31N3O3/c1-30-21-7-4-18(5-8-21)25(29)28-16-20-3-2-12-26-24(20)27-22-9-6-19(15-23(22)28)17-10-13-31-14-11-17/h2-3,6,9,12,15,17-18,21H,4-5,7-8,10-11,13-14,16H2,1H3,(H,26,27)
InChIKeyQKQHSTXFXARASH-UHFFFAOYSA-N
XLogP4.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121379713) is (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is QKQHSTXFXARASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-30-21-7-4-18(5-8-21)25(29)28-16-20-3-2-12-26-24(20)27-22-9-6-19(15-23(22)28)17-10-13-31-14-11-17/h2-3,6,9,12,15,17-18,21H,4-5,7-8,10-11,13-14,16H2,1H3,(H,26,27).
What are the key properties of (4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 421.54 g/mol, XLogP of 4.77, 3 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-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121379713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).