5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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 167222729

IUPAC5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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
SMILESNc1noc2cc(-c3nc(F)c(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C26H16Cl2FN9O2/c27-11-2-4-17(37-9-19(28)34-36-37)15(6-11)16-8-20(39)38-22(13-7-14(13)26(38)31-16)21-23(29)33-25(32-21)10-1-3-12-18(5-10)40-35-24(12)30/h1-6,8-9,13-14,22H,7H2,(H2,30,35)(H,32,33)
InChIKeyZZTGLKLRHPGNNV-UHFFFAOYSA-N
MW576.38 g/mol
LogP4.76
Rot. Bonds4

About 5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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 167222729) has the molecular formula C26H16Cl2FN9O2 and a molecular weight of 576.38 g/mol. Its IUPAC name is 5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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 CID167222729
Molecular FormulaC26H16Cl2FN9O2
Molecular Weight576.38 g/mol
Exact Mass575.08
IUPAC Name5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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
SMILESNc1noc2cc(-c3nc(F)c(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C26H16Cl2FN9O2/c27-11-2-4-17(37-9-19(28)34-36-37)15(6-11)16-8-20(39)38-22(13-7-14(13)26(38)31-16)21-23(29)33-25(32-21)10-1-3-12-18(5-10)40-35-24(12)30/h1-6,8-9,13-14,22H,7H2,(H2,30,35)(H,32,33)
InChIKeyZZTGLKLRHPGNNV-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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 167222729) is 5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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 Nc1noc2cc(-c3nc(F)c(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc12.
What is the InChIKey of 5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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 ZZTGLKLRHPGNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FN9O2/c27-11-2-4-17(37-9-19(28)34-36-37)15(6-11)16-8-20(39)38-22(13-7-14(13)26(38)31-16)21-23(29)33-25(32-21)10-1-3-12-18(5-10)40-35-24(12)30/h1-6,8-9,13-14,22H,7H2,(H2,30,35)(H,32,33).
What are the key properties of 5-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-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 167222729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).