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

C25H30N4O3 — CID 121389628

IUPAC(4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCON=C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C25H30N4O3/c1-31-28-21-7-4-18(5-8-21)25(30)29-16-20-3-2-12-26-24(20)27-22-9-6-19(15-23(22)29)17-10-13-32-14-11-17/h2-3,6,9,12,15,17-18H,4-5,7-8,10-11,13-14,16H2,1H3,(H,26,27)/b28-21-
InChIKeyMGUXRWPNJDNRJE-HFTWOUSFSA-N
MW434.54 g/mol
LogP4.76
Rot. Bonds3

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

(4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121389628) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121389628
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCON=C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C25H30N4O3/c1-31-28-21-7-4-18(5-8-21)25(30)29-16-20-3-2-12-26-24(20)27-22-9-6-19(15-23(22)29)17-10-13-32-14-11-17/h2-3,6,9,12,15,17-18H,4-5,7-8,10-11,13-14,16H2,1H3,(H,26,27)/b28-21-
InChIKeyMGUXRWPNJDNRJE-HFTWOUSFSA-N
XLogP4.76
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121389628) is (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is CON=C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCOCC4)cc32)CC1.
What is the InChIKey of (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is MGUXRWPNJDNRJE-HFTWOUSFSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-31-28-21-7-4-18(5-8-21)25(30)29-16-20-3-2-12-26-24(20)27-22-9-6-19(15-23(22)29)17-10-13-32-14-11-17/h2-3,6,9,12,15,17-18H,4-5,7-8,10-11,13-14,16H2,1H3,(H,26,27)/b28-21-.
What are the key properties of (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 434.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyiminocyclohexyl)-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121389628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).