2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one

C16H17N3O — CID 67995704

IUPAC2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one
SMILESCC(C)(C)c1cc2c(cn1)C(=O)Nc1ccccc1N2
InChIInChI=1S/C16H17N3O/c1-16(2,3)14-8-13-10(9-17-14)15(20)19-12-7-5-4-6-11(12)18-13/h4-9,18H,1-3H3,(H,19,20)
InChIKeyYZJASEGCBLYCPN-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.69
Rot. Bonds

About 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one

2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one (PubChem CID 67995704) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one
PubChem CID67995704
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one
SMILESCC(C)(C)c1cc2c(cn1)C(=O)Nc1ccccc1N2
InChIInChI=1S/C16H17N3O/c1-16(2,3)14-8-13-10(9-17-14)15(20)19-12-7-5-4-6-11(12)18-13/h4-9,18H,1-3H3,(H,19,20)
InChIKeyYZJASEGCBLYCPN-UHFFFAOYSA-N
XLogP3.69
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one?
The IUPAC name of 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one (CID 67995704) is 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one is CC(C)(C)c1cc2c(cn1)C(=O)Nc1ccccc1N2.
What is the InChIKey of 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one?
The InChIKey is YZJASEGCBLYCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-16(2,3)14-8-13-10(9-17-14)15(20)19-12-7-5-4-6-11(12)18-13/h4-9,18H,1-3H3,(H,19,20).
What are the key properties of 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one?
2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one has a molecular weight of 267.33 g/mol, XLogP of 3.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,11-dihydropyrido[4,3-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 67995704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).