10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one

C29H16ClF4N9O2 — CID 167222573

IUPAC10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one
SMILESO=c1[nH]c2ccc(-c3nc(C4C5C6C(c7cc(-c8cc(Cl)ccc8-n8cnnn8)cc(=O)n74)C65)[nH]c3F)cc2nc1C(F)(F)F
InChIInChI=1S/C29H16ClF4N9O2/c30-12-2-4-16(42-9-35-40-41-42)13(8-12)11-6-17-19-20-21(19)22(20)24(43(17)18(44)7-11)27-38-23(26(31)39-27)10-1-3-14-15(5-10)36-25(28(45)37-14)29(32,33)34/h1-9,19-22,24H,(H,37,45)(H,38,39)
InChIKeyIDNYSZMKEGGUHY-UHFFFAOYSA-N
MW633.95 g/mol
LogP4.49
Rot. Bonds4

About 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one

10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one (PubChem CID 167222573) has the molecular formula C29H16ClF4N9O2 and a molecular weight of 633.95 g/mol. Its IUPAC name is 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one.

Molecular Properties

Compound Name10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one
PubChem CID167222573
Molecular FormulaC29H16ClF4N9O2
Molecular Weight633.95 g/mol
Exact Mass633.11
IUPAC Name10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one
SMILESO=c1[nH]c2ccc(-c3nc(C4C5C6C(c7cc(-c8cc(Cl)ccc8-n8cnnn8)cc(=O)n74)C65)[nH]c3F)cc2nc1C(F)(F)F
InChIInChI=1S/C29H16ClF4N9O2/c30-12-2-4-16(42-9-35-40-41-42)13(8-12)11-6-17-19-20-21(19)22(20)24(43(17)18(44)7-11)27-38-23(26(31)39-27)10-1-3-14-15(5-10)36-25(28(45)37-14)29(32,33)34/h1-9,19-22,24H,(H,37,45)(H,38,39)
InChIKeyIDNYSZMKEGGUHY-UHFFFAOYSA-N
XLogP4.49
TPSA140.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.95
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one?
The IUPAC name of 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one (CID 167222573) is 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one.
What is the SMILES notation for 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one?
The canonical SMILES for 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one is O=c1[nH]c2ccc(-c3nc(C4C5C6C(c7cc(-c8cc(Cl)ccc8-n8cnnn8)cc(=O)n74)C65)[nH]c3F)cc2nc1C(F)(F)F.
What is the InChIKey of 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one?
The InChIKey is IDNYSZMKEGGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClF4N9O2/c30-12-2-4-16(42-9-35-40-41-42)13(8-12)11-6-17-19-20-21(19)22(20)24(43(17)18(44)7-11)27-38-23(26(31)39-27)10-1-3-14-15(5-10)36-25(28(45)37-14)29(32,33)34/h1-9,19-22,24H,(H,37,45)(H,38,39).
What are the key properties of 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one?
10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one has a molecular weight of 633.95 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-[5-fluoro-4-[2-oxo-3-(trifluoromethyl)-1H-quinoxalin-6-yl]-1H-imidazol-2-yl]-7-azatetracyclo[5.4.0.02,4.03,5]undeca-1(11),9-dien-8-one is sourced from PubChem (CID 167222573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).