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

C18H13Cl2N5O2 — CID 164842689

IUPAC(1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C(CCl)[C@@H]1[C@H]2C[C@H]2c2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C18H13Cl2N5O2/c19-7-16(26)18-13-6-12(13)15-3-9(4-17(27)25(15)18)11-5-10(20)1-2-14(11)24-8-21-22-23-24/h1-5,8,12-13,18H,6-7H2/t12-,13+,18+/m1/s1
InChIKeyVZDFXAXOWIWADY-VBHSOAQHSA-N
MW402.24 g/mol
LogP2.61
Rot. Bonds4

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

(1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 164842689) has the molecular formula C18H13Cl2N5O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name(1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID164842689
Molecular FormulaC18H13Cl2N5O2
Molecular Weight402.24 g/mol
Exact Mass401.04
IUPAC Name(1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C(CCl)[C@@H]1[C@H]2C[C@H]2c2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C18H13Cl2N5O2/c19-7-16(26)18-13-6-12(13)15-3-9(4-17(27)25(15)18)11-5-10(20)1-2-14(11)24-8-21-22-23-24/h1-5,8,12-13,18H,6-7H2/t12-,13+,18+/m1/s1
InChIKeyVZDFXAXOWIWADY-VBHSOAQHSA-N
XLogP2.61
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
CID 118106297
2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167590086
(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
2-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066731
(1aS,2S,7bR)-2-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167222479
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167584133
(1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167531681
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
2-[5-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066664
4-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
CID 167066969
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167681941
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066835

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of (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) is (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=C(CCl)[C@@H]1[C@H]2C[C@H]2c2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21.
What is the InChIKey of (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is VZDFXAXOWIWADY-VBHSOAQHSA-N. The full InChI is InChI=1S/C18H13Cl2N5O2/c19-7-16(26)18-13-6-12(13)15-3-9(4-17(27)25(15)18)11-5-10(20)1-2-14(11)24-8-21-22-23-24/h1-5,8,12-13,18H,6-7H2/t12-,13+,18+/m1/s1.
What are the key properties of (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 402.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 164842689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).