(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

C19H12ClFN4O2 — CID 135897689

IUPAC(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESO=C1C[C@H](c2cc(Cl)ccc2F)c2c(n3c(nc4ccccc43)[nH]c2=O)N1
InChIInChI=1S/C19H12ClFN4O2/c20-9-5-6-12(21)10(7-9)11-8-15(26)23-17-16(11)18(27)24-19-22-13-3-1-2-4-14(13)25(17)19/h1-7,11H,8H2,(H,23,26)(H,22,24,27)/t11-/m1/s1
InChIKeyFVIHBUWTWKIYCR-LLVKDONJSA-N
MW382.78 g/mol
LogP3.44
Rot. Bonds1

About (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (PubChem CID 135897689) has the molecular formula C19H12ClFN4O2 and a molecular weight of 382.78 g/mol. Its IUPAC name is (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.

Molecular Properties

Compound Name(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
PubChem CID135897689
Molecular FormulaC19H12ClFN4O2
Molecular Weight382.78 g/mol
Exact Mass382.06
IUPAC Name(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESO=C1C[C@H](c2cc(Cl)ccc2F)c2c(n3c(nc4ccccc43)[nH]c2=O)N1
InChIInChI=1S/C19H12ClFN4O2/c20-9-5-6-12(21)10(7-9)11-8-15(26)23-17-16(11)18(27)24-19-22-13-3-1-2-4-14(13)25(17)19/h1-7,11H,8H2,(H,23,26)(H,22,24,27)/t11-/m1/s1
InChIKeyFVIHBUWTWKIYCR-LLVKDONJSA-N
XLogP3.44
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione with MolForge

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Related Compounds

(6S)-6-(2,4-dichlorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135924901
6-(3-chlorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135654348
(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135952578
4-(2,5-difluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964896
(4R)-4-(2,5-difluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793670
(4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793676
(6R)-9-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 7327335
5-(2,5-difluorophenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135651886
(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826066
(4R)-1-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793714
(4R)-4-(2,4-dichlorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826052
3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135425445

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The IUPAC name of (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (CID 135897689) is (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.
What is the SMILES notation for (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The canonical SMILES for (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is O=C1C[C@H](c2cc(Cl)ccc2F)c2c(n3c(nc4ccccc43)[nH]c2=O)N1.
What is the InChIKey of (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The InChIKey is FVIHBUWTWKIYCR-LLVKDONJSA-N. The full InChI is InChI=1S/C19H12ClFN4O2/c20-9-5-6-12(21)10(7-9)11-8-15(26)23-17-16(11)18(27)24-19-22-13-3-1-2-4-14(13)25(17)19/h1-7,11H,8H2,(H,23,26)(H,22,24,27)/t11-/m1/s1.
What are the key properties of (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione has a molecular weight of 382.78 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is sourced from PubChem (CID 135897689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).