5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C25H16ClFN10O2 — CID 167222362

IUPAC5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESNc1noc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C25H16ClFN10O2/c26-11-2-4-17(36-9-29-34-35-36)15(6-11)16-8-19(38)37-21(13-7-14(13)25(37)30-16)24-31-20(22(27)32-24)10-1-3-12-18(5-10)39-33-23(12)28/h1-6,8-9,13-14,21H,7H2,(H2,28,33)(H,31,32)
InChIKeyPHICQBIIKKSJNM-UHFFFAOYSA-N
MW542.92 g/mol
LogP3.50
Rot. Bonds4

About 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167222362) has the molecular formula C25H16ClFN10O2 and a molecular weight of 542.92 g/mol. Its IUPAC name is 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167222362
Molecular FormulaC25H16ClFN10O2
Molecular Weight542.92 g/mol
Exact Mass542.11
IUPAC Name5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESNc1noc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C25H16ClFN10O2/c26-11-2-4-17(36-9-29-34-35-36)15(6-11)16-8-19(38)37-21(13-7-14(13)25(37)30-16)24-31-20(22(27)32-24)10-1-3-12-18(5-10)39-33-23(12)28/h1-6,8-9,13-14,21H,7H2,(H2,28,33)(H,31,32)
InChIKeyPHICQBIIKKSJNM-UHFFFAOYSA-N
XLogP3.50
TPSA159.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.92
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167222362) is 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Nc1noc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc12.
What is the InChIKey of 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is PHICQBIIKKSJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN10O2/c26-11-2-4-17(36-9-29-34-35-36)15(6-11)16-8-19(38)37-21(13-7-14(13)25(37)30-16)24-31-20(22(27)32-24)10-1-3-12-18(5-10)39-33-23(12)28/h1-6,8-9,13-14,21H,7H2,(H2,28,33)(H,31,32).
What are the key properties of 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 542.92 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167222362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).