[4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

C48H52N8O7 — CID 121389812

IUPAC[4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCON=C1CCC(C(=O)N2Cc3cccnc3N(ON=C3CCC(C(=O)N4Cc5cccnc5Nc5ccc(C6COCCO6)cc54)CC3)c3ccc(C4=CCOCC4)cc32)CC1
InChIInChI=1S/C48H52N8O7/c1-59-52-38-12-6-33(7-13-38)48(58)55-29-37-5-3-21-50-46(37)56(41-17-11-34(26-43(41)55)31-18-22-60-23-19-31)63-53-39-14-8-32(9-15-39)47(57)54-28-36-4-2-20-49-45(36)51-40-16-10-35(27-42(40)54)44-30-61-24-25-62-44/h2-5,10-11,16-18,20-21,26-27,32-33,44H,6-9,12-15,19,22-25,28-30H2,1H3,(H,49,51)/b52-38-,53-39-
InChIKeyHTBGETJQSIWRBR-XARZUIPWSA-N
MW852.99 g/mol
LogP8.31
Rot. Bonds7

About [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

[4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121389812) has the molecular formula C48H52N8O7 and a molecular weight of 852.99 g/mol. Its IUPAC name is [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name[4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121389812
Molecular FormulaC48H52N8O7
Molecular Weight852.99 g/mol
Exact Mass852.40
IUPAC Name[4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCON=C1CCC(C(=O)N2Cc3cccnc3N(ON=C3CCC(C(=O)N4Cc5cccnc5Nc5ccc(C6COCCO6)cc54)CC3)c3ccc(C4=CCOCC4)cc32)CC1
InChIInChI=1S/C48H52N8O7/c1-59-52-38-12-6-33(7-13-38)48(58)55-29-37-5-3-21-50-46(37)56(41-17-11-34(26-43(41)55)31-18-22-60-23-19-31)63-53-39-14-8-32(9-15-39)47(57)54-28-36-4-2-20-49-45(36)51-40-16-10-35(27-42(40)54)44-30-61-24-25-62-44/h2-5,10-11,16-18,20-21,26-27,32-33,44H,6-9,12-15,19,22-25,28-30H2,1H3,(H,49,51)/b52-38-,53-39-
InChIKeyHTBGETJQSIWRBR-XARZUIPWSA-N
XLogP8.31
TPSA152.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121389812) is [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is CON=C1CCC(C(=O)N2Cc3cccnc3N(ON=C3CCC(C(=O)N4Cc5cccnc5Nc5ccc(C6COCCO6)cc54)CC3)c3ccc(C4=CCOCC4)cc32)CC1.
What is the InChIKey of [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is HTBGETJQSIWRBR-XARZUIPWSA-N. The full InChI is InChI=1S/C48H52N8O7/c1-59-52-38-12-6-33(7-13-38)48(58)55-29-37-5-3-21-50-46(37)56(41-17-11-34(26-43(41)55)31-18-22-60-23-19-31)63-53-39-14-8-32(9-15-39)47(57)54-28-36-4-2-20-49-45(36)51-40-16-10-35(27-42(40)54)44-30-61-24-25-62-44/h2-5,10-11,16-18,20-21,26-27,32-33,44H,6-9,12-15,19,22-25,28-30H2,1H3,(H,49,51)/b52-38-,53-39-.
What are the key properties of [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
[4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 852.99 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121389812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).