5-[5-(3-amino-1,2-benzoxazol-6-yl)-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

C27H17ClF3N9O2 — CID 167066933

IUPAC5-[5-(3-amino-1,2-benzoxazol-6-yl)-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(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C27H17ClF3N9O2/c28-12-2-4-19(39-10-21(36-38-39)27(29,30)31)16(6-12)17-8-22(41)40-23(14-7-15(14)26(40)35-17)25-33-9-18(34-25)11-1-3-13-20(5-11)42-37-24(13)32/h1-6,8-10,14-15,23H,7H2,(H2,32,37)(H,33,34)
InChIKeyFIRQPIUPGKEHHS-UHFFFAOYSA-N
MW591.94 g/mol
LogP4.98
Rot. Bonds4

About 5-[5-(3-amino-1,2-benzoxazol-6-yl)-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-[5-(3-amino-1,2-benzoxazol-6-yl)-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 167066933) has the molecular formula C27H17ClF3N9O2 and a molecular weight of 591.94 g/mol. Its IUPAC name is 5-[5-(3-amino-1,2-benzoxazol-6-yl)-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-[5-(3-amino-1,2-benzoxazol-6-yl)-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 CID167066933
Molecular FormulaC27H17ClF3N9O2
Molecular Weight591.94 g/mol
Exact Mass591.11
IUPAC Name5-[5-(3-amino-1,2-benzoxazol-6-yl)-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(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C27H17ClF3N9O2/c28-12-2-4-19(39-10-21(36-38-39)27(29,30)31)16(6-12)17-8-22(41)40-23(14-7-15(14)26(40)35-17)25-33-9-18(34-25)11-1-3-13-20(5-11)42-37-24(13)32/h1-6,8-10,14-15,23H,7H2,(H2,32,37)(H,33,34)
InChIKeyFIRQPIUPGKEHHS-UHFFFAOYSA-N
XLogP4.98
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.94
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[5-(3-amino-1,2-benzoxazol-6-yl)-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-[5-(3-amino-1,2-benzoxazol-6-yl)-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-[5-(3-amino-1,2-benzoxazol-6-yl)-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 167066933) is 5-[5-(3-amino-1,2-benzoxazol-6-yl)-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-[5-(3-amino-1,2-benzoxazol-6-yl)-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-[5-(3-amino-1,2-benzoxazol-6-yl)-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(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc12.
What is the InChIKey of 5-[5-(3-amino-1,2-benzoxazol-6-yl)-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 FIRQPIUPGKEHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N9O2/c28-12-2-4-19(39-10-21(36-38-39)27(29,30)31)16(6-12)17-8-22(41)40-23(14-7-15(14)26(40)35-17)25-33-9-18(34-25)11-1-3-13-20(5-11)42-37-24(13)32/h1-6,8-10,14-15,23H,7H2,(H2,32,37)(H,33,34).
What are the key properties of 5-[5-(3-amino-1,2-benzoxazol-6-yl)-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-[5-(3-amino-1,2-benzoxazol-6-yl)-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 591.94 g/mol, XLogP of 4.98, 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-1,2-benzoxazol-6-yl)-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 167066933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).