6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H24N2O2 — CID 2867648

IUPAC6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C22H24N2O2/c1-22(2)12-18-20(19(25)13-22)21(14-7-6-8-15(11-14)26-3)24-17-10-5-4-9-16(17)23-18/h4-11,21,23-24H,12-13H2,1-3H3
InChIKeyCHHFWTGIFLCCID-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.92
Rot. Bonds2

About 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2867648) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2867648
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C22H24N2O2/c1-22(2)12-18-20(19(25)13-22)21(14-7-6-8-15(11-14)26-3)24-17-10-5-4-9-16(17)23-18/h4-11,21,23-24H,12-13H2,1-3H3
InChIKeyCHHFWTGIFLCCID-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2867648) is 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CHHFWTGIFLCCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-22(2)12-18-20(19(25)13-22)21(14-7-6-8-15(11-14)26-3)24-17-10-5-4-9-16(17)23-18/h4-11,21,23-24H,12-13H2,1-3H3.
What are the key properties of 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 348.45 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2867648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).