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

C31H24ClFN6O2 — CID 167615426

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCC1Cc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc2CC1=O
InChIInChI=1S/C31H24ClFN6O2/c1-15-6-18-7-17(3-2-16(18)9-28(15)40)22-13-25(35-31(22)33)30-24-12-23(24)27-8-19(10-29(41)39(27)30)21-11-20(32)4-5-26(21)38-14-34-36-37-38/h2-5,7-8,10-11,14-15,23-24,30H,6,9,12-13H2,1H3/t15?,23-,24+,30+/m1/s1
InChIKeyLQZXFWSRGLOZQH-FFAMECFMSA-N
MW567.02 g/mol
LogP5.29
Rot. Bonds4

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

(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167615426) has the molecular formula C31H24ClFN6O2 and a molecular weight of 567.02 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-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-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167615426
Molecular FormulaC31H24ClFN6O2
Molecular Weight567.02 g/mol
Exact Mass566.16
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCC1Cc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc2CC1=O
InChIInChI=1S/C31H24ClFN6O2/c1-15-6-18-7-17(3-2-16(18)9-28(15)40)22-13-25(35-31(22)33)30-24-12-23(24)27-8-19(10-29(41)39(27)30)21-11-20(32)4-5-26(21)38-14-34-36-37-38/h2-5,7-8,10-11,14-15,23-24,30H,6,9,12-13H2,1H3/t15?,23-,24+,30+/m1/s1
InChIKeyLQZXFWSRGLOZQH-FFAMECFMSA-N
XLogP5.29
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 55.29
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-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-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-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-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-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167615426) is (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-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-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-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-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is CC1Cc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc2CC1=O.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is LQZXFWSRGLOZQH-FFAMECFMSA-N. The full InChI is InChI=1S/C31H24ClFN6O2/c1-15-6-18-7-17(3-2-16(18)9-28(15)40)22-13-25(35-31(22)33)30-24-12-23(24)27-8-19(10-29(41)39(27)30)21-11-20(32)4-5-26(21)38-14-34-36-37-38/h2-5,7-8,10-11,14-15,23-24,30H,6,9,12-13H2,1H3/t15?,23-,24+,30+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 567.02 g/mol, XLogP of 5.29, 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-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(7-methyl-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167615426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).