6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C27H21Cl2FN8O2 — CID 167066644

IUPAC6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESN/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1nc(-c3ccc4c(N)noc4c3)c(F)[nH]1)C1CC21
InChIInChI=1S/C27H21Cl2FN8O2/c28-13-2-4-18(37(33)10-21(29)31)15(8-13)12-5-19-16-9-17(16)24(38(19)22(39)7-12)27-34-23(25(30)35-27)11-1-3-14-20(6-11)40-36-26(14)32/h1-8,10,16-17,24H,9,31,33H2,(H2,32,36)(H,34,35)/b21-10-
InChIKeyGBSSECZSFSJZPH-FBHDLOMBSA-N
MW579.42 g/mol
LogP4.80
Rot. Bonds5

About 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167066644) has the molecular formula C27H21Cl2FN8O2 and a molecular weight of 579.42 g/mol. Its IUPAC name is 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167066644
Molecular FormulaC27H21Cl2FN8O2
Molecular Weight579.42 g/mol
Exact Mass578.11
IUPAC Name6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESN/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1nc(-c3ccc4c(N)noc4c3)c(F)[nH]1)C1CC21
InChIInChI=1S/C27H21Cl2FN8O2/c28-13-2-4-18(37(33)10-21(29)31)15(8-13)12-5-19-16-9-17(16)24(38(19)22(39)7-12)27-34-23(25(30)35-27)11-1-3-14-20(6-11)40-36-26(14)32/h1-8,10,16-17,24H,9,31,33H2,(H2,32,36)(H,34,35)/b21-10-
InChIKeyGBSSECZSFSJZPH-FBHDLOMBSA-N
XLogP4.80
TPSA158.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.42
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167066644) is 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1nc(-c3ccc4c(N)noc4c3)c(F)[nH]1)C1CC21.
What is the InChIKey of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is GBSSECZSFSJZPH-FBHDLOMBSA-N. The full InChI is InChI=1S/C27H21Cl2FN8O2/c28-13-2-4-18(37(33)10-21(29)31)15(8-13)12-5-19-16-9-17(16)24(38(19)22(39)7-12)27-34-23(25(30)35-27)11-1-3-14-20(6-11)40-36-26(14)32/h1-8,10,16-17,24H,9,31,33H2,(H2,32,36)(H,34,35)/b21-10-.
What are the key properties of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 579.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167066644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).