(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C18H14Cl2N4O2 — CID 164842631

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc2n1[C@H](CO)[C@H]1C[C@@H]21
InChIInChI=1S/C18H14Cl2N4O2/c19-10-1-2-14(23-7-17(20)21-22-23)11(5-10)9-3-15-12-6-13(12)16(8-25)24(15)18(26)4-9/h1-5,7,12-13,16,25H,6,8H2/t12-,13+,16-/m1/s1
InChIKeyYLENYOPNJNAOCP-DVOMOZLQSA-N
MW389.24 g/mol
LogP3.05
Rot. Bonds3

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 164842631) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-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-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID164842631
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc2n1[C@H](CO)[C@H]1C[C@@H]21
InChIInChI=1S/C18H14Cl2N4O2/c19-10-1-2-14(23-7-17(20)21-22-23)11(5-10)9-3-15-12-6-13(12)16(8-25)24(15)18(26)4-9/h1-5,7,12-13,16,25H,6,8H2/t12-,13+,16-/m1/s1
InChIKeyYLENYOPNJNAOCP-DVOMOZLQSA-N
XLogP3.05
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Related Compounds

(1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 164842689
(1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane
CID 167545143
(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
7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzothiazin-3-one
CID 167066671
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
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
(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
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167543008
2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066517
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167627408
(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one
CID 167222760
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

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-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-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 164842631) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc2n1[C@H](CO)[C@H]1C[C@@H]21.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is YLENYOPNJNAOCP-DVOMOZLQSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c19-10-1-2-14(23-7-17(20)21-22-23)11(5-10)9-3-15-12-6-13(12)16(8-25)24(15)18(26)4-9/h1-5,7,12-13,16,25H,6,8H2/t12-,13+,16-/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 389.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-(hydroxymethyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 164842631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).