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

C30H21Cl2FN6O2 — CID 167618835

IUPAC9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1COc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C30H21Cl2FN6O2/c1-14-6-16-3-2-15(7-25(16)41-13-14)18-10-23(34-29(18)33)28-19-9-20(19)30-35-22(11-27(40)39(28)30)21-8-17(31)4-5-24(21)38-12-26(32)36-37-38/h2-5,7-8,11-12,19-20,28H,1,6,9-10,13H2
InChIKeyBRFCDZYQBDXMLC-UHFFFAOYSA-N
MW587.44 g/mol
LogP6.13
Rot. Bonds4

About 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-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-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167618835) has the molecular formula C30H21Cl2FN6O2 and a molecular weight of 587.44 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167618835
Molecular FormulaC30H21Cl2FN6O2
Molecular Weight587.44 g/mol
Exact Mass586.11
IUPAC Name9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1COc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C30H21Cl2FN6O2/c1-14-6-16-3-2-15(7-25(16)41-13-14)18-10-23(34-29(18)33)28-19-9-20(19)30-35-22(11-27(40)39(28)30)21-8-17(31)4-5-24(21)38-12-26(32)36-37-38/h2-5,7-8,11-12,19-20,28H,1,6,9-10,13H2
InChIKeyBRFCDZYQBDXMLC-UHFFFAOYSA-N
XLogP6.13
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.44
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-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-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167618835) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-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-(3-methylidene-4H-chromen-7-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-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1COc2cc(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-(3-methylidene-4H-chromen-7-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is BRFCDZYQBDXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2FN6O2/c1-14-6-16-3-2-15(7-25(16)41-13-14)18-10-23(34-29(18)33)28-19-9-20(19)30-35-22(11-27(40)39(28)30)21-8-17(31)4-5-24(21)38-12-26(32)36-37-38/h2-5,7-8,11-12,19-20,28H,1,6,9-10,13H2.
What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methylidene-4H-chromen-7-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-(3-methylidene-4H-chromen-7-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 587.44 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-(3-methylidene-4H-chromen-7-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 167618835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).