11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one

C21H28N4O — CID 54288868

IUPAC11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCC(C)N(CCN1c2ccccc2C(=O)N(C)c2cccnc21)C(C)C
InChIInChI=1S/C21H28N4O/c1-15(2)24(16(3)4)13-14-25-18-10-7-6-9-17(18)21(26)23(5)19-11-8-12-22-20(19)25/h6-12,15-16H,13-14H2,1-5H3
InChIKeyRWBYWHWENFEGSZ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.93
Rot. Bonds5

About 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one

11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 54288868) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID54288868
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCC(C)N(CCN1c2ccccc2C(=O)N(C)c2cccnc21)C(C)C
InChIInChI=1S/C21H28N4O/c1-15(2)24(16(3)4)13-14-25-18-10-7-6-9-17(18)21(26)23(5)19-11-8-12-22-20(19)25/h6-12,15-16H,13-14H2,1-5H3
InChIKeyRWBYWHWENFEGSZ-UHFFFAOYSA-N
XLogP3.93
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one (CID 54288868) is 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one is CC(C)N(CCN1c2ccccc2C(=O)N(C)c2cccnc21)C(C)C.
What is the InChIKey of 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is RWBYWHWENFEGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15(2)24(16(3)4)13-14-25-18-10-7-6-9-17(18)21(26)23(5)19-11-8-12-22-20(19)25/h6-12,15-16H,13-14H2,1-5H3.
What are the key properties of 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 352.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[di(propan-2-yl)amino]ethyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 54288868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).