9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C31H23Cl2FN6O — CID 167565798

About 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167565798) has the molecular formula C31H23Cl2FN6O and a molecular weight of 585.47 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

• Compound Name: 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167565798
• Molecular Formula: C31H23Cl2FN6O
• Molecular Weight: 585.47 g/mol
• Exact Mass: 584.13
• IUPAC Name: 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: C=C1CCc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1
• InChI: InChI=1S/C31H23Cl2FN6O/c1-15-2-3-17-9-18(5-4-16(17)8-15)20-12-25(35-30(20)34)29-21-11-22(21)31-36-24(13-28(41)40(29)31)23-10-19(32)6-7-26(23)39-14-27(33)37-38-39/h4-7,9-10,13-14,21-22,29H,1-3,8,11-12H2
• InChIKey: UMNDHOQTXYTZSA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167565798) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

What is the SMILES notation for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The canonical SMILES for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1CCc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1.

What is the InChIKey of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The InChIKey is UMNDHOQTXYTZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2FN6O/c1-15-2-3-17-9-18(5-4-16(17)8-15)20-12-25(35-30(20)34)29-21-11-22(21)31-36-24(13-28(41)40(29)31)23-10-19(32)6-7-26(23)39-14-27(33)37-38-39/h4-7,9-10,13-14,21-22,29H,1-3,8,11-12H2.

What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 585.47 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167565798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).