5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H36N2O5 — CID 91103402

IUPAC5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(=CCCC1(C)OC1CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCCC(C)C
InChIInChI=1S/C28H36N2O5/c1-17(2)8-5-9-18(3)10-7-13-28(4)24(35-28)16-30-21-14-19(31)15-23(33)26(21)29-25-20(27(30)34)11-6-12-22(25)32/h6,10-12,14-15,17,24,29,31-33H,5,7-9,13,16H2,1-4H3
InChIKeyANLXFNXURPRMQN-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.22
Rot. Bonds9

About 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 91103402) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID91103402
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(=CCCC1(C)OC1CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCCC(C)C
InChIInChI=1S/C28H36N2O5/c1-17(2)8-5-9-18(3)10-7-13-28(4)24(35-28)16-30-21-14-19(31)15-23(33)26(21)29-25-20(27(30)34)11-6-12-22(25)32/h6,10-12,14-15,17,24,29,31-33H,5,7-9,13,16H2,1-4H3
InChIKeyANLXFNXURPRMQN-UHFFFAOYSA-N
XLogP6.22
TPSA105.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 91103402) is 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is CC(=CCCC1(C)OC1CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCCC(C)C.
What is the InChIKey of 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ANLXFNXURPRMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-17(2)8-5-9-18(3)10-7-13-28(4)24(35-28)16-30-21-14-19(31)15-23(33)26(21)29-25-20(27(30)34)11-6-12-22(25)32/h6,10-12,14-15,17,24,29,31-33H,5,7-9,13,16H2,1-4H3.
What are the key properties of 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 480.61 g/mol, XLogP of 6.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 91103402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).