2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

C20H24N4O2 — CID 118352301

IUPAC2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(O)CC3)ncc21
InChIInChI=1S/C20H24N4O2/c1-23-16-6-4-3-5-15(16)20(26)24(2)18-12-21-19(11-17(18)23)22-13-7-9-14(25)10-8-13/h3-6,11-14,25H,7-10H2,1-2H3,(H,21,22)
InChIKeyXDCQYSVFUPULSL-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.15
Rot. Bonds2

About 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (PubChem CID 118352301) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
PubChem CID118352301
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(O)CC3)ncc21
InChIInChI=1S/C20H24N4O2/c1-23-16-6-4-3-5-15(16)20(26)24(2)18-12-21-19(11-17(18)23)22-13-7-9-14(25)10-8-13/h3-6,11-14,25H,7-10H2,1-2H3,(H,21,22)
InChIKeyXDCQYSVFUPULSL-UHFFFAOYSA-N
XLogP3.15
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (CID 118352301) is 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(O)CC3)ncc21.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The InChIKey is XDCQYSVFUPULSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-23-16-6-4-3-5-15(16)20(26)24(2)18-12-21-19(11-17(18)23)22-13-7-9-14(25)10-8-13/h3-6,11-14,25H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one has a molecular weight of 352.44 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118352301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).