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-ol

C27H19ClF3N9O2 — CID 167067003

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-ol
SMILESNc1noc2cc(-c3cnc(C4C5CC5C5=NC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(O)N54)[nH]3)ccc12
InChIInChI=1S/C27H19ClF3N9O2/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/h1-6,8-10,14-15,22-23,41H,7H2,(H2,32,37)(H,33,34)
InChIKeyVQBGEMPSZSLSAW-UHFFFAOYSA-N
MW593.96 g/mol
LogP4.82
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-ol

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-ol (PubChem CID 167067003) has the molecular formula C27H19ClF3N9O2 and a molecular weight of 593.96 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-ol.

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-ol
PubChem CID167067003
Molecular FormulaC27H19ClF3N9O2
Molecular Weight593.96 g/mol
Exact Mass593.13
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-ol
SMILESNc1noc2cc(-c3cnc(C4C5CC5C5=NC(c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)=CC(O)N54)[nH]3)ccc12
InChIInChI=1S/C27H19ClF3N9O2/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/h1-6,8-10,14-15,22-23,41H,7H2,(H2,32,37)(H,33,34)
InChIKeyVQBGEMPSZSLSAW-UHFFFAOYSA-N
XLogP4.82
TPSA147.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.96
LogP ≤ 54.82
H-Bond Donors ≤ 53
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-ol 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-ol?
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-ol (CID 167067003) 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-ol.
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-ol?
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-ol is Nc1noc2cc(-c3cnc(C4C5CC5C5=NC(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-ol?
The InChIKey is VQBGEMPSZSLSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N9O2/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/h1-6,8-10,14-15,22-23,41H,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-ol?
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-ol has a molecular weight of 593.96 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 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-ol is sourced from PubChem (CID 167067003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).