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

C27H16ClF4N9O2 — CID 167066987

IUPAC5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESNc1noc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C27H16ClF4N9O2/c28-11-2-4-17(40-9-19(37-39-40)27(30,31)32)15(6-11)16-8-20(42)41-22(13-7-14(13)26(41)34-16)25-35-21(23(29)36-25)10-1-3-12-18(5-10)43-38-24(12)33/h1-6,8-9,13-14,22H,7H2,(H2,33,38)(H,35,36)
InChIKeyYWPNOJJZSBIXTG-UHFFFAOYSA-N
MW609.93 g/mol
LogP5.12
Rot. Bonds4

About 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-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-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167066987) has the molecular formula C27H16ClF4N9O2 and a molecular weight of 609.93 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-[4-(trifluoromethyl)triazol-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-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167066987
Molecular FormulaC27H16ClF4N9O2
Molecular Weight609.93 g/mol
Exact Mass609.11
IUPAC Name5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESNc1noc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C27H16ClF4N9O2/c28-11-2-4-17(40-9-19(37-39-40)27(30,31)32)15(6-11)16-8-20(42)41-22(13-7-14(13)26(41)34-16)25-35-21(23(29)36-25)10-1-3-12-18(5-10)43-38-24(12)33/h1-6,8-9,13-14,22H,7H2,(H2,33,38)(H,35,36)
InChIKeyYWPNOJJZSBIXTG-UHFFFAOYSA-N
XLogP5.12
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.93
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-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-[4-(trifluoromethyl)triazol-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-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167066987) is 5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-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-[4-(trifluoromethyl)triazol-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-[4-(trifluoromethyl)triazol-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-n6cc(C(F)(F)F)nn6)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-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is YWPNOJJZSBIXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF4N9O2/c28-11-2-4-17(40-9-19(37-39-40)27(30,31)32)15(6-11)16-8-20(42)41-22(13-7-14(13)26(41)34-16)25-35-21(23(29)36-25)10-1-3-12-18(5-10)43-38-24(12)33/h1-6,8-9,13-14,22H,7H2,(H2,33,38)(H,35,36).
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-[4-(trifluoromethyl)triazol-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-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 609.93 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167066987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).