(1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C22H25N3O3 — CID 118968442

IUPAC(1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)/C(=C\Nc3nc4ccccc4[nH]3)[C@@H]2CC1
InChIInChI=1S/C22H25N3O3/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/h3-4,6-8,12,14,18-19H,5,9-11H2,1-2H3,(H2,23,24,25)/b13-6+,15-12-/t14-,18-,19-,22+/m0/s1
InChIKeyOPSFIJQTPUJQLC-ZAFFRHKTSA-N
MW379.46 g/mol
LogP4.08
Rot. Bonds2

About (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 118968442) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID118968442
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)/C(=C\Nc3nc4ccccc4[nH]3)[C@@H]2CC1
InChIInChI=1S/C22H25N3O3/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/h3-4,6-8,12,14,18-19H,5,9-11H2,1-2H3,(H2,23,24,25)/b13-6+,15-12-/t14-,18-,19-,22+/m0/s1
InChIKeyOPSFIJQTPUJQLC-ZAFFRHKTSA-N
XLogP4.08
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 90670003
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 134129970
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate
CID 134131155
(1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 90670002
3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid
CID 144735648
4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 117595927
4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 117596107
(1S,2S,4R,7E,11S)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 117663973
12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123369255
(1S,2S,4R,7Z,11S)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 146823381
(1S,2S,4R,7Z,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 173555542
3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4838946

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 118968442) is (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)/C(=C\Nc3nc4ccccc4[nH]3)[C@@H]2CC1.
What is the InChIKey of (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is OPSFIJQTPUJQLC-ZAFFRHKTSA-N. The full InChI is InChI=1S/C22H25N3O3/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/h3-4,6-8,12,14,18-19H,5,9-11H2,1-2H3,(H2,23,24,25)/b13-6+,15-12-/t14-,18-,19-,22+/m0/s1.
What are the key properties of (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 379.46 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11S,12Z)-12-[(1H-benzimidazol-2-ylamino)methylidene]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 118968442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).