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

C26H16Cl2FN9O2 — CID 167066885

IUPAC5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESNc1noc2c(F)c(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C26H16Cl2FN9O2/c27-10-1-4-18(37-9-19(28)34-36-37)15(5-10)16-7-20(39)38-22(13-6-14(13)26(38)33-16)25-31-8-17(32-25)11-2-3-12-23(21(11)29)40-35-24(12)30/h1-5,7-9,13-14,22H,6H2,(H2,30,35)(H,31,32)
InChIKeyQFQKSSNFHSOJFP-UHFFFAOYSA-N
MW576.38 g/mol
LogP4.76
Rot. Bonds4

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

5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167066885) has the molecular formula C26H16Cl2FN9O2 and a molecular weight of 576.38 g/mol. Its IUPAC name is 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167066885
Molecular FormulaC26H16Cl2FN9O2
Molecular Weight576.38 g/mol
Exact Mass575.08
IUPAC Name5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESNc1noc2c(F)c(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C26H16Cl2FN9O2/c27-10-1-4-18(37-9-19(28)34-36-37)15(5-10)16-7-20(39)38-22(13-6-14(13)26(38)33-16)25-31-8-17(32-25)11-2-3-12-23(21(11)29)40-35-24(12)30/h1-5,7-9,13-14,22H,6H2,(H2,30,35)(H,31,32)
InChIKeyQFQKSSNFHSOJFP-UHFFFAOYSA-N
XLogP4.76
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-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-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167066885) is 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-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-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Nc1noc2c(F)c(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc12.
What is the InChIKey of 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is QFQKSSNFHSOJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FN9O2/c27-10-1-4-18(37-9-19(28)34-36-37)15(5-10)16-7-20(39)38-22(13-6-14(13)26(38)33-16)25-31-8-17(32-25)11-2-3-12-23(21(11)29)40-35-24(12)30/h1-5,7-9,13-14,22H,6H2,(H2,30,35)(H,31,32).
What are the key properties of 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 576.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167066885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).