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

C23H26N2O3 — CID 2867369

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C23H26N2O3/c1-4-28-20-11-14(9-10-18(20)26)22-21-17(12-23(2,3)13-19(21)27)24-15-7-5-6-8-16(15)25-22/h5-11,22,24-26H,4,12-13H2,1-3H3
InChIKeyFVLVFJOFMANKTB-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.01
Rot. Bonds3

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

6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2867369) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2867369
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C23H26N2O3/c1-4-28-20-11-14(9-10-18(20)26)22-21-17(12-23(2,3)13-19(21)27)24-15-7-5-6-8-16(15)25-22/h5-11,22,24-26H,4,12-13H2,1-3H3
InChIKeyFVLVFJOFMANKTB-UHFFFAOYSA-N
XLogP5.01
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2867369) is 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FVLVFJOFMANKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-28-20-11-14(9-10-18(20)26)22-21-17(12-23(2,3)13-19(21)27)24-15-7-5-6-8-16(15)25-22/h5-11,22,24-26H,4,12-13H2,1-3H3.
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 378.47 g/mol, XLogP of 5.01, 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)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2867369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).