(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C30H21Cl2FN6O2 — CID 167575781

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1CCc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)cnc2C1
InChIInChI=1S/C30H21Cl2FN6O2/c31-17-2-4-25(38-13-27(32)36-37-38)19(8-17)15-6-26-21-10-22(21)29(39(26)28(41)7-15)24-11-20(30(33)35-24)16-5-14-1-3-18(40)9-23(14)34-12-16/h2,4-8,12-13,21-22,29H,1,3,9-11H2/t21-,22+,29+/m1/s1
InChIKeyGMXPTXXPHBIXFC-BXOOBUKZSA-N
MW587.44 g/mol
LogP5.70
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(7-oxo-6,8-dihydro-5H-quinolin-3-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-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167575781) has the molecular formula C30H21Cl2FN6O2 and a molecular weight of 587.44 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(7-oxo-6,8-dihydro-5H-quinolin-3-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-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167575781
Molecular FormulaC30H21Cl2FN6O2
Molecular Weight587.44 g/mol
Exact Mass586.11
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1CCc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)cnc2C1
InChIInChI=1S/C30H21Cl2FN6O2/c31-17-2-4-25(38-13-27(32)36-37-38)19(8-17)15-6-26-21-10-22(21)29(39(26)28(41)7-15)24-11-20(30(33)35-24)16-5-14-1-3-18(40)9-23(14)34-12-16/h2,4-8,12-13,21-22,29H,1,3,9-11H2/t21-,22+,29+/m1/s1
InChIKeyGMXPTXXPHBIXFC-BXOOBUKZSA-N
XLogP5.70
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.44
LogP ≤ 55.70
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-(7-oxo-6,8-dihydro-5H-quinolin-3-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-(7-oxo-6,8-dihydro-5H-quinolin-3-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-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167575781) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(7-oxo-6,8-dihydro-5H-quinolin-3-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-(7-oxo-6,8-dihydro-5H-quinolin-3-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-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=C1CCc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)cnc2C1.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is GMXPTXXPHBIXFC-BXOOBUKZSA-N. The full InChI is InChI=1S/C30H21Cl2FN6O2/c31-17-2-4-25(38-13-27(32)36-37-38)19(8-17)15-6-26-21-10-22(21)29(39(26)28(41)7-15)24-11-20(30(33)35-24)16-5-14-1-3-18(40)9-23(14)34-12-16/h2,4-8,12-13,21-22,29H,1,3,9-11H2/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-(7-oxo-6,8-dihydro-5H-quinolin-3-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-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 587.44 g/mol, XLogP of 5.70, 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-(7-oxo-6,8-dihydro-5H-quinolin-3-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167575781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).