methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate

C22H23N3O3 — CID 3244998

IUPACmethyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccncc1)N2
InChIInChI=1S/C22H23N3O3/c1-22(2)11-17-19(18(26)12-22)20(13-6-8-23-9-7-13)25-15-5-4-14(21(27)28-3)10-16(15)24-17/h4-10,20,24-25H,11-12H2,1-3H3
InChIKeyULZUJTUWUGUISG-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.09
Rot. Bonds2

About methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate

methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate (PubChem CID 3244998) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate
PubChem CID3244998
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccncc1)N2
InChIInChI=1S/C22H23N3O3/c1-22(2)11-17-19(18(26)12-22)20(13-6-8-23-9-7-13)25-15-5-4-14(21(27)28-3)10-16(15)24-17/h4-10,20,24-25H,11-12H2,1-3H3
InChIKeyULZUJTUWUGUISG-UHFFFAOYSA-N
XLogP4.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate?
The IUPAC name of methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate (CID 3244998) is methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate.
What is the SMILES notation for methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate?
The canonical SMILES for methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate is COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccncc1)N2.
What is the InChIKey of methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate?
The InChIKey is ULZUJTUWUGUISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-22(2)11-17-19(18(26)12-22)20(13-6-8-23-9-7-13)25-15-5-4-14(21(27)28-3)10-16(15)24-17/h4-10,20,24-25H,11-12H2,1-3H3.
What are the key properties of methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate?
methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,9-dimethyl-7-oxo-6-pyridin-4-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-2-carboxylate is sourced from PubChem (CID 3244998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).