6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one

C27H28N4O3 — CID 91496754

IUPAC6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)OCc1[nH]ccc1C2=Cc1ccc2c(c1)[nH]c(=O)n2CCN1CCOCC1
InChIInChI=1S/C27H28N4O3/c1-18-2-4-21-22(20-6-7-28-24(20)17-34-26(21)14-18)15-19-3-5-25-23(16-19)29-27(32)31(25)9-8-30-10-12-33-13-11-30/h2-7,14-16,28H,8-13,17H2,1H3,(H,29,32)
InChIKeyVWGDLPSIYWSRKY-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.78
Rot. Bonds4

About 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one

6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one (PubChem CID 91496754) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
PubChem CID91496754
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)OCc1[nH]ccc1C2=Cc1ccc2c(c1)[nH]c(=O)n2CCN1CCOCC1
InChIInChI=1S/C27H28N4O3/c1-18-2-4-21-22(20-6-7-28-24(20)17-34-26(21)14-18)15-19-3-5-25-23(16-19)29-27(32)31(25)9-8-30-10-12-33-13-11-30/h2-7,14-16,28H,8-13,17H2,1H3,(H,29,32)
InChIKeyVWGDLPSIYWSRKY-UHFFFAOYSA-N
XLogP3.78
TPSA75.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one (CID 91496754) is 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one is Cc1ccc2c(c1)OCc1[nH]ccc1C2=Cc1ccc2c(c1)[nH]c(=O)n2CCN1CCOCC1.
What is the InChIKey of 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
The InChIKey is VWGDLPSIYWSRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-2-4-21-22(20-6-7-28-24(20)17-34-26(21)14-18)15-19-3-5-25-23(16-19)29-27(32)31(25)9-8-30-10-12-33-13-11-30/h2-7,14-16,28H,8-13,17H2,1H3,(H,29,32).
What are the key properties of 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one?
6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one has a molecular weight of 456.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-methyl-3,4-dihydro-[1]benzoxepino[3,4-b]pyrrol-10-ylidene)methyl]-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 91496754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).