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

C22H22N2O3 — CID 2841540

IUPAC6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O3/c1-22(2)10-16-20(17(25)11-22)21(24-15-6-4-3-5-14(15)23-16)13-7-8-18-19(9-13)27-12-26-18/h3-9,21,23-24H,10-12H2,1-2H3
InChIKeyZQKBFEWLMICUNK-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.64
Rot. Bonds1

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

6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2841540) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2841540
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O3/c1-22(2)10-16-20(17(25)11-22)21(24-15-6-4-3-5-14(15)23-16)13-7-8-18-19(9-13)27-12-26-18/h3-9,21,23-24H,10-12H2,1-2H3
InChIKeyZQKBFEWLMICUNK-UHFFFAOYSA-N
XLogP4.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
CID 3131377
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
CID 22583924
3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 2940243
9,9-Dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2874649
9,9-dimethyl-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2879183
11-(4-ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3131421
Cds1_004056
CID 2841632
11-(3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2867648
11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841626
3,3-dimethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2864948

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2841540) is 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZQKBFEWLMICUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2)10-16-20(17(25)11-22)21(24-15-6-4-3-5-14(15)23-16)13-7-8-18-19(9-13)27-12-26-18/h3-9,21,23-24H,10-12H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 362.43 g/mol, XLogP of 4.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2841540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).