11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C25H32N4O2 — CID 15924290

IUPAC11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1
InChIInChI=1S/C25H32N4O2/c1-28(19-11-4-2-5-12-19)18-9-3-6-16-23(30)29-22-15-8-7-13-20(22)25(31)27-21-14-10-17-26-24(21)29/h7-8,10,13-15,17,19H,2-6,9,11-12,16,18H2,1H3,(H,27,31)
InChIKeyAPQLNZVWFSKQBC-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.14
Rot. Bonds7

About 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 15924290) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID15924290
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1
InChIInChI=1S/C25H32N4O2/c1-28(19-11-4-2-5-12-19)18-9-3-6-16-23(30)29-22-15-8-7-13-20(22)25(31)27-21-14-10-17-26-24(21)29/h7-8,10,13-15,17,19H,2-6,9,11-12,16,18H2,1H3,(H,27,31)
InChIKeyAPQLNZVWFSKQBC-UHFFFAOYSA-N
XLogP5.14
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 15924290) is 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN(CCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1.
What is the InChIKey of 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is APQLNZVWFSKQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-28(19-11-4-2-5-12-19)18-9-3-6-16-23(30)29-22-15-8-7-13-20(22)25(31)27-21-14-10-17-26-24(21)29/h7-8,10,13-15,17,19H,2-6,9,11-12,16,18H2,1H3,(H,27,31).
What are the key properties of 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 420.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 15924290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).