12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C22H27N3O3 — CID 123369255

IUPAC12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCCC2(C)OC2C2OC(=O)C(CNc3nc4ccccc4[nH]3)C2CC1
InChIInChI=1S/C22H27N3O3/c1-13-6-5-11-22(2)19(28-22)18-14(10-9-13)15(20(26)27-18)12-23-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,14-15,18-19H,5,9-12H2,1-2H3,(H2,23,24,25)
InChIKeySCMAWHHPUCZFAU-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.81
Rot. Bonds3

About 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 123369255) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID123369255
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCCC2(C)OC2C2OC(=O)C(CNc3nc4ccccc4[nH]3)C2CC1
InChIInChI=1S/C22H27N3O3/c1-13-6-5-11-22(2)19(28-22)18-14(10-9-13)15(20(26)27-18)12-23-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,14-15,18-19H,5,9-12H2,1-2H3,(H2,23,24,25)
InChIKeySCMAWHHPUCZFAU-UHFFFAOYSA-N
XLogP3.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 123369255) is 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CC1=CCCC2(C)OC2C2OC(=O)C(CNc3nc4ccccc4[nH]3)C2CC1.
What is the InChIKey of 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is SCMAWHHPUCZFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13-6-5-11-22(2)19(28-22)18-14(10-9-13)15(20(26)27-18)12-23-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,14-15,18-19H,5,9-12H2,1-2H3,(H2,23,24,25).
What are the key properties of 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 381.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 123369255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).