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

C27H18ClFN8O2 — CID 167621583

IUPAC(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C27H18ClFN8O2/c28-14-2-4-21(36-11-31-34-35-36)16(8-14)13-5-22-18-9-19(18)25(37(22)24(38)7-13)20-10-17(26(29)32-20)12-1-3-15-23(6-12)39-33-27(15)30/h1-8,11,18-19,25H,9-10H2,(H2,30,33)/t18-,19+,25+/m1/s1
InChIKeyWCZZSTVLFRIEGE-WYEJZRMESA-N
MW540.95 g/mol
LogP4.71
Rot. Bonds4

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

(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167621583) has the molecular formula C27H18ClFN8O2 and a molecular weight of 540.95 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-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-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167621583
Molecular FormulaC27H18ClFN8O2
Molecular Weight540.95 g/mol
Exact Mass540.12
IUPAC Name(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C27H18ClFN8O2/c28-14-2-4-21(36-11-31-34-35-36)16(8-14)13-5-22-18-9-19(18)25(37(22)24(38)7-13)20-10-17(26(29)32-20)12-1-3-15-23(6-12)39-33-27(15)30/h1-8,11,18-19,25H,9-10H2,(H2,30,33)/t18-,19+,25+/m1/s1
InChIKeyWCZZSTVLFRIEGE-WYEJZRMESA-N
XLogP4.71
TPSA130.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-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)-5-fluoro-3H-pyrrol-2-yl]-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-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167621583) is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-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-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-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-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is WCZZSTVLFRIEGE-WYEJZRMESA-N. The full InChI is InChI=1S/C27H18ClFN8O2/c28-14-2-4-21(36-11-31-34-35-36)16(8-14)13-5-22-18-9-19(18)25(37(22)24(38)7-13)20-10-17(26(29)32-20)12-1-3-15-23(6-12)39-33-27(15)30/h1-8,11,18-19,25H,9-10H2,(H2,30,33)/t18-,19+,25+/m1/s1.
What are the key properties of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 540.95 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167621583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).