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

C20H24N4O2 — CID 118352305

IUPAC2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cc(N[C@@H]3CCC[C@H](O)C3)ncc21
InChIInChI=1S/C20H24N4O2/c1-23-16-9-4-3-8-15(16)20(26)24(2)18-12-21-19(11-17(18)23)22-13-6-5-7-14(25)10-13/h3-4,8-9,11-14,25H,5-7,10H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyPGTVETYQRQUFIE-KGLIPLIRSA-N
MW352.44 g/mol
LogP3.15
Rot. Bonds2

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

2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (PubChem CID 118352305) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
PubChem CID118352305
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cc(N[C@@H]3CCC[C@H](O)C3)ncc21
InChIInChI=1S/C20H24N4O2/c1-23-16-9-4-3-8-15(16)20(26)24(2)18-12-21-19(11-17(18)23)22-13-6-5-7-14(25)10-13/h3-4,8-9,11-14,25H,5-7,10H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyPGTVETYQRQUFIE-KGLIPLIRSA-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

Analyze 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (CID 118352305) is 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2cc(N[C@@H]3CCC[C@H](O)C3)ncc21.
What is the InChIKey of 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The InChIKey is PGTVETYQRQUFIE-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-23-16-9-4-3-8-15(16)20(26)24(2)18-12-21-19(11-17(18)23)22-13-6-5-7-14(25)10-13/h3-4,8-9,11-14,25H,5-7,10H2,1-2H3,(H,21,22)/t13-,14+/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
2-[[(1R,3S)-3-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-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118352305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).