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

C30H22Cl2FN5O3S — CID 167655104

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc2n1[C@H](C1=NC(F)=C(c3ccc4c(c3)S(=O)(=O)CCC4)C1)[C@H]1C[C@@H]21
InChIInChI=1S/C30H22Cl2FN5O3S/c31-18-5-6-24(37-14-27(32)35-36-37)19(11-18)17-8-25-21-12-22(21)29(38(25)28(39)10-17)23-13-20(30(33)34-23)16-4-3-15-2-1-7-42(40,41)26(15)9-16/h3-6,8-11,14,21-22,29H,1-2,7,12-13H2/t21-,22+,29+/m1/s1
InChIKeyRDIQVZHDXYDUFU-BXOOBUKZSA-N
MW622.51 g/mol
LogP5.96
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-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-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167655104) has the molecular formula C30H22Cl2FN5O3S and a molecular weight of 622.51 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-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-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167655104
Molecular FormulaC30H22Cl2FN5O3S
Molecular Weight622.51 g/mol
Exact Mass621.08
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc2n1[C@H](C1=NC(F)=C(c3ccc4c(c3)S(=O)(=O)CCC4)C1)[C@H]1C[C@@H]21
InChIInChI=1S/C30H22Cl2FN5O3S/c31-18-5-6-24(37-14-27(32)35-36-37)19(11-18)17-8-25-21-12-22(21)29(38(25)28(39)10-17)23-13-20(30(33)34-23)16-4-3-15-2-1-7-42(40,41)26(15)9-16/h3-6,8-11,14,21-22,29H,1-2,7,12-13H2/t21-,22+,29+/m1/s1
InChIKeyRDIQVZHDXYDUFU-BXOOBUKZSA-N
XLogP5.96
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167584307
2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
CID 167691690
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
(1aS,2S,7bR)-2-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167555796
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[3-methylidene-2-(trifluoromethyl)-4H-quinolin-7-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167635565
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
2-[5-chloro-4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167663355
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167650291
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167222758
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 164842631
9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-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 167635508
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167577872

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-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-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167655104) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-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-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-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-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc2n1[C@H](C1=NC(F)=C(c3ccc4c(c3)S(=O)(=O)CCC4)C1)[C@H]1C[C@@H]21.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is RDIQVZHDXYDUFU-BXOOBUKZSA-N. The full InChI is InChI=1S/C30H22Cl2FN5O3S/c31-18-5-6-24(37-14-27(32)35-36-37)19(11-18)17-8-25-21-12-22(21)29(38(25)28(39)10-17)23-13-20(30(33)34-23)16-4-3-15-2-1-7-42(40,41)26(15)9-16/h3-6,8-11,14,21-22,29H,1-2,7,12-13H2/t21-,22+,29+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-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-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 622.51 g/mol, XLogP of 5.96, 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-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-5-fluoro-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167655104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).