3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one

C21H21ClN4O — CID 58375483

IUPAC3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one
SMILESCn1ccnc1C1C2=NCC(=O)C3=C2C(CCC3)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O/c1-26-10-9-23-21(26)18-19(12-5-7-13(22)8-6-12)25-15-4-2-3-14-16(27)11-24-20(18)17(14)15/h5-10,15,18-19,25H,2-4,11H2,1H3
InChIKeyXIROIXHRWNEEBL-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.37
Rot. Bonds2

About 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one

3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one (PubChem CID 58375483) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one
PubChem CID58375483
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one
SMILESCn1ccnc1C1C2=NCC(=O)C3=C2C(CCC3)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O/c1-26-10-9-23-21(26)18-19(12-5-7-13(22)8-6-12)25-15-4-2-3-14-16(27)11-24-20(18)17(14)15/h5-10,15,18-19,25H,2-4,11H2,1H3
InChIKeyXIROIXHRWNEEBL-UHFFFAOYSA-N
XLogP3.37
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one (CID 58375483) is 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one is Cn1ccnc1C1C2=NCC(=O)C3=C2C(CCC3)NC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one?
The InChIKey is XIROIXHRWNEEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-26-10-9-23-21(26)18-19(12-5-7-13(22)8-6-12)25-15-4-2-3-14-16(27)11-24-20(18)17(14)15/h5-10,15,18-19,25H,2-4,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one?
3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one has a molecular weight of 380.88 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-8-one is sourced from PubChem (CID 58375483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).