(E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal

C20H20N2O4 — CID 143942404

IUPAC(E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CCC=O
InChIInChI=1S/C20H20N2O4/c1-13(4-3-11-23)9-10-22-17-12-14(24)7-8-16(17)21-19-15(20(22)26)5-2-6-18(19)25/h2,5-9,11-12,21,24-25H,3-4,10H2,1H3/b13-9+
InChIKeyKYFJHQDRSLGRPL-UKTHLTGXSA-N
MW352.39 g/mol
LogP3.73
Rot. Bonds5

About (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal

(E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal (PubChem CID 143942404) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal.

Molecular Properties

Compound Name(E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal
PubChem CID143942404
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CCC=O
InChIInChI=1S/C20H20N2O4/c1-13(4-3-11-23)9-10-22-17-12-14(24)7-8-16(17)21-19-15(20(22)26)5-2-6-18(19)25/h2,5-9,11-12,21,24-25H,3-4,10H2,1H3/b13-9+
InChIKeyKYFJHQDRSLGRPL-UKTHLTGXSA-N
XLogP3.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942458
5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942400
5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942406
methane;1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 161286673
azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate
CID 173148292
1,10-dihydroxy-3-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 159217810
5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 91547659
N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide
CID 73039250
[1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate
CID 143873527
3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 91123674
1,10-dihydroxy-3-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;10-hydroxy-1,3-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 158239984
4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 68540686

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal?
The IUPAC name of (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal (CID 143942404) is (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal.
What is the SMILES notation for (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal?
The canonical SMILES for (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal is C/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CCC=O.
What is the InChIKey of (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal?
The InChIKey is KYFJHQDRSLGRPL-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(4-3-11-23)9-10-22-17-12-14(24)7-8-16(17)21-19-15(20(22)26)5-2-6-18(19)25/h2,5-9,11-12,21,24-25H,3-4,10H2,1H3/b13-9+.
What are the key properties of (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal?
(E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal has a molecular weight of 352.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal is sourced from PubChem (CID 143942404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).