12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

C19H15ClN2O2 — CID 56624646

IUPAC12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESCOc1cccc(C=C2CCc3c2nc2ccc(Cl)cn2c3=O)c1
InChIInChI=1S/C19H15ClN2O2/c1-24-15-4-2-3-12(10-15)9-13-5-7-16-18(13)21-17-8-6-14(20)11-22(17)19(16)23/h2-4,6,8-11H,5,7H2,1H3
InChIKeyRTPZINDNYUJDQH-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.84
Rot. Bonds2

About 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (PubChem CID 56624646) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

Molecular Properties

Compound Name12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
PubChem CID56624646
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESCOc1cccc(C=C2CCc3c2nc2ccc(Cl)cn2c3=O)c1
InChIInChI=1S/C19H15ClN2O2/c1-24-15-4-2-3-12(10-15)9-13-5-7-16-18(13)21-17-8-6-14(20)11-22(17)19(16)23/h2-4,6,8-11H,5,7H2,1H3
InChIKeyRTPZINDNYUJDQH-UHFFFAOYSA-N
XLogP3.84
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The IUPAC name of 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 56624646) is 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.
What is the SMILES notation for 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The canonical SMILES for 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is COc1cccc(C=C2CCc3c2nc2ccc(Cl)cn2c3=O)c1.
What is the InChIKey of 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The InChIKey is RTPZINDNYUJDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c1-24-15-4-2-3-12(10-15)9-13-5-7-16-18(13)21-17-8-6-14(20)11-22(17)19(16)23/h2-4,6,8-11H,5,7H2,1H3.
What are the key properties of 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one has a molecular weight of 338.79 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is sourced from PubChem (CID 56624646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).