(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one

C34H56N2O2 — CID 20731548

IUPAC(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one
SMILESCCCCCCCCCCCCC1=N/C(=C/O)C(=O)N(CCCCCCCCCCCC)c2ccccc21
InChIInChI=1S/C34H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-26-31-30-25-22-23-27-33(30)36(34(38)32(29-37)35-31)28-24-20-18-16-14-12-10-8-6-4-2/h22-23,25,27,29,37H,3-21,24,26,28H2,1-2H3/b32-29+
InChIKeyGXCDGYMXEXCAKQ-UUDCSCGESA-N
MW524.83 g/mol
LogP10.45
Rot. Bonds22

About (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one

(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one (PubChem CID 20731548) has the molecular formula C34H56N2O2 and a molecular weight of 524.83 g/mol. Its IUPAC name is (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one
PubChem CID20731548
Molecular FormulaC34H56N2O2
Molecular Weight524.83 g/mol
Exact Mass524.43
IUPAC Name(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one
SMILESCCCCCCCCCCCCC1=N/C(=C/O)C(=O)N(CCCCCCCCCCCC)c2ccccc21
InChIInChI=1S/C34H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-26-31-30-25-22-23-27-33(30)36(34(38)32(29-37)35-31)28-24-20-18-16-14-12-10-8-6-4-2/h22-23,25,27,29,37H,3-21,24,26,28H2,1-2H3/b32-29+
InChIKeyGXCDGYMXEXCAKQ-UUDCSCGESA-N
XLogP10.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-octylquinoline-3,4-dione
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2-(2-hexylphenyl)isoindole-1,3-dione
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2-(5-pentoxypentyl)isoindole-1,3-dione
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(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one
CID 10568669
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
5-methyl-10-octadecylphenazine
CID 10813380
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
3-acetyl-1-butylquinoline-2,4-dione
CID 172882981

Frequently Asked Questions

What is the IUPAC name of (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one?
The IUPAC name of (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one (CID 20731548) is (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one?
The canonical SMILES for (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one is CCCCCCCCCCCCC1=N/C(=C/O)C(=O)N(CCCCCCCCCCCC)c2ccccc21.
What is the InChIKey of (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one?
The InChIKey is GXCDGYMXEXCAKQ-UUDCSCGESA-N. The full InChI is InChI=1S/C34H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-26-31-30-25-22-23-27-33(30)36(34(38)32(29-37)35-31)28-24-20-18-16-14-12-10-8-6-4-2/h22-23,25,27,29,37H,3-21,24,26,28H2,1-2H3/b32-29+.
What are the key properties of (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one?
(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one has a molecular weight of 524.83 g/mol, XLogP of 10.45, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20731548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).