9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C29H20ClF2N7O2 — CID 167573242

IUPAC9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C29H20ClF2N7O2/c1-13-17-4-2-14(7-25(17)41-36-13)15-6-22(33-11-15)27-18-9-19(18)29-34-21(10-26(40)39(27)29)20-8-16(30)3-5-24(20)38-12-23(28(31)32)35-37-38/h2-5,7-8,10-12,18-19,27-28H,6,9H2,1H3
InChIKeyQNAATBKDAUGZAJ-UHFFFAOYSA-N
MW571.98 g/mol
LogP6.08
Rot. Bonds5

About 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167573242) has the molecular formula C29H20ClF2N7O2 and a molecular weight of 571.98 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167573242
Molecular FormulaC29H20ClF2N7O2
Molecular Weight571.98 g/mol
Exact Mass571.13
IUPAC Name9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C29H20ClF2N7O2/c1-13-17-4-2-14(7-25(17)41-36-13)15-6-22(33-11-15)27-18-9-19(18)29-34-21(10-26(40)39(27)29)20-8-16(30)3-5-24(20)38-12-23(28(31)32)35-37-38/h2-5,7-8,10-12,18-19,27-28H,6,9H2,1H3
InChIKeyQNAATBKDAUGZAJ-UHFFFAOYSA-N
XLogP6.08
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one with MolForge

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Related Compounds

3-[4-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole
CID 127029379
[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate
CID 164842718
2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 166047798
2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066517
2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066523
5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-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 167066732
2-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066882
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
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
2-[2-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066935
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
5-[2-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-5-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 167066988

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167573242) is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Cc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is QNAATBKDAUGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF2N7O2/c1-13-17-4-2-14(7-25(17)41-36-13)15-6-22(33-11-15)27-18-9-19(18)29-34-21(10-26(40)39(27)29)20-8-16(30)3-5-24(20)38-12-23(28(31)32)35-37-38/h2-5,7-8,10-12,18-19,27-28H,6,9H2,1H3.
What are the key properties of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 571.98 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167573242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).