6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C25H30N2O3 — CID 3295131

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)ccc1O
InChIInChI=1S/C25H30N2O3/c1-6-30-22-11-16(7-8-20(22)28)24-23-19(12-25(4,5)13-21(23)29)26-17-9-14(2)15(3)10-18(17)27-24/h7-12,23-24,26-28H,6,13H2,1-5H3
InChIKeyUOVCPIUFWGWBJG-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.49
Rot. Bonds3

About 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3295131) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3295131
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)ccc1O
InChIInChI=1S/C25H30N2O3/c1-6-30-22-11-16(7-8-20(22)28)24-23-19(12-25(4,5)13-21(23)29)26-17-9-14(2)15(3)10-18(17)27-24/h7-12,23-24,26-28H,6,13H2,1-5H3
InChIKeyUOVCPIUFWGWBJG-UHFFFAOYSA-N
XLogP5.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490
(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2040138
9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4086661
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 130067438
4-[(2R)-azetidin-2-yl]-2-ethoxyphenol
CID 131080980
(4S)-4-(3-ethoxy-4-hydroxyphenyl)imidazolidin-2-one
CID 131349347
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187777
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
prop-2-enyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4106977
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299
2,2,2-trifluoroethyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1042375

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 3295131) is 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UOVCPIUFWGWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-6-30-22-11-16(7-8-20(22)28)24-23-19(12-25(4,5)13-21(23)29)26-17-9-14(2)15(3)10-18(17)27-24/h7-12,23-24,26-28H,6,13H2,1-5H3.
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 406.53 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3295131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).