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

C28H19Cl2N7O2 — CID 167593425

IUPAC(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C28H19Cl2N7O2/c29-16-2-4-22(36-12-25(30)33-35-36)18(9-16)14-6-23-19-10-20(19)27(37(23)26(38)8-14)21-5-15(11-32-21)13-1-3-17-24(7-13)39-34-28(17)31/h1-4,6-9,11-12,19-20,27H,5,10H2,(H2,31,34)/t19-,20+,27+/m1/s1
InChIKeyVXJLZRXODFEOKZ-JVAFGIKQSA-N
MW556.41 g/mol
LogP5.67
Rot. Bonds4

About (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167593425) has the molecular formula C28H19Cl2N7O2 and a molecular weight of 556.41 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167593425
Molecular FormulaC28H19Cl2N7O2
Molecular Weight556.41 g/mol
Exact Mass555.10
IUPAC Name(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C28H19Cl2N7O2/c29-16-2-4-22(36-12-25(30)33-35-36)18(9-16)14-6-23-19-10-20(19)27(37(23)26(38)8-14)21-5-15(11-32-21)13-1-3-17-24(7-13)39-34-28(17)31/h1-4,6-9,11-12,19-20,27H,5,10H2,(H2,31,34)/t19-,20+,27+/m1/s1
InChIKeyVXJLZRXODFEOKZ-JVAFGIKQSA-N
XLogP5.67
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-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)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167593425) is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is VXJLZRXODFEOKZ-JVAFGIKQSA-N. The full InChI is InChI=1S/C28H19Cl2N7O2/c29-16-2-4-22(36-12-25(30)33-35-36)18(9-16)14-6-23-19-10-20(19)27(37(23)26(38)8-14)21-5-15(11-32-21)13-1-3-17-24(7-13)39-34-28(17)31/h1-4,6-9,11-12,19-20,27H,5,10H2,(H2,31,34)/t19-,20+,27+/m1/s1.
What are the key properties of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 556.41 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167593425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).