2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

C24H29N5O2 — CID 159426723

IUPAC2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(CC4=NCCO4)CC3)ncc21
InChIInChI=1S/C24H29N5O2/c1-28-19-6-4-3-5-18(19)24(30)29(2)21-15-26-22(14-20(21)28)27-17-9-7-16(8-10-17)13-23-25-11-12-31-23/h3-6,14-17H,7-13H2,1-2H3,(H,26,27)
InChIKeyLQLJEDGSWGTZGY-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.23
Rot. Bonds4

About 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (PubChem CID 159426723) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
PubChem CID159426723
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(CC4=NCCO4)CC3)ncc21
InChIInChI=1S/C24H29N5O2/c1-28-19-6-4-3-5-18(19)24(30)29(2)21-15-26-22(14-20(21)28)27-17-9-7-16(8-10-17)13-23-25-11-12-31-23/h3-6,14-17H,7-13H2,1-2H3,(H,26,27)
InChIKeyLQLJEDGSWGTZGY-UHFFFAOYSA-N
XLogP4.23
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (CID 159426723) is 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(CC4=NCCO4)CC3)ncc21.
What is the InChIKey of 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The InChIKey is LQLJEDGSWGTZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-28-19-6-4-3-5-18(19)24(30)29(2)21-15-26-22(14-20(21)28)27-17-9-7-16(8-10-17)13-23-25-11-12-31-23/h3-6,14-17H,7-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one has a molecular weight of 419.53 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159426723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).