(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C30H20Cl2FN5O3 — CID 167691388

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1Cc2ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)cc2CO1
InChIInChI=1S/C30H20Cl2FN5O3/c31-18-3-4-24(37-12-26(32)35-36-37)19(9-18)16-6-25-21-10-22(21)29(38(25)27(39)7-16)23-11-20(30(33)34-23)15-2-1-14-8-28(40)41-13-17(14)5-15/h1-7,9,12,21-22,29H,8,10-11,13H2/t21-,22+,29+/m1/s1
InChIKeyWZRZNTRFHDGWGR-BXOOBUKZSA-N
MW588.43 g/mol
LogP5.84
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167691388) has the molecular formula C30H20Cl2FN5O3 and a molecular weight of 588.43 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167691388
Molecular FormulaC30H20Cl2FN5O3
Molecular Weight588.43 g/mol
Exact Mass587.09
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1Cc2ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)cc2CO1
InChIInChI=1S/C30H20Cl2FN5O3/c31-18-3-4-24(37-12-26(32)35-36-37)19(9-18)16-6-25-21-10-22(21)29(38(25)27(39)7-16)23-11-20(30(33)34-23)15-2-1-14-8-28(40)41-13-17(14)5-15/h1-7,9,12,21-22,29H,8,10-11,13H2/t21-,22+,29+/m1/s1
InChIKeyWZRZNTRFHDGWGR-BXOOBUKZSA-N
XLogP5.84
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.43
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167691388) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=C1Cc2ccc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)cc2CO1.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is WZRZNTRFHDGWGR-BXOOBUKZSA-N. The full InChI is InChI=1S/C30H20Cl2FN5O3/c31-18-3-4-24(37-12-26(32)35-36-37)19(9-18)16-6-25-21-10-22(21)29(38(25)27(39)7-16)23-11-20(30(33)34-23)15-2-1-14-8-28(40)41-13-17(14)5-15/h1-7,9,12,21-22,29H,8,10-11,13H2/t21-,22+,29+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 588.43 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-oxo-1,4-dihydroisochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167691388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).