3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C19H23N3O6S — CID 95801035

IUPAC3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)[C@H]1CCS(=O)(=O)C1)CC3
InChIInChI=1S/C19H23N3O6S/c1-27-15-9-13-14(10-16(15)28-2)20-17-3-5-21(6-7-22(17)19(13)24)18(23)12-4-8-29(25,26)11-12/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1
InChIKeyAWAMHWPBAOMMEQ-LBPRGKRZSA-N
MW421.48 g/mol
LogP0.23
Rot. Bonds3

About 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 95801035) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID95801035
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)[C@H]1CCS(=O)(=O)C1)CC3
InChIInChI=1S/C19H23N3O6S/c1-27-15-9-13-14(10-16(15)28-2)20-17-3-5-21(6-7-22(17)19(13)24)18(23)12-4-8-29(25,26)11-12/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1
InChIKeyAWAMHWPBAOMMEQ-LBPRGKRZSA-N
XLogP0.23
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 95801035) is 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is COc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)[C@H]1CCS(=O)(=O)C1)CC3.
What is the InChIKey of 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is AWAMHWPBAOMMEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-27-15-9-13-14(10-16(15)28-2)20-17-3-5-21(6-7-22(17)19(13)24)18(23)12-4-8-29(25,26)11-12/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 421.48 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 95801035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).