(9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile

C26H22FN3O2S — CID 1239131

IUPAC(9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile
SMILESN#CC1=C2NC(=O)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2S/c27-15-11-9-14(10-12-15)21-17(13-28)24-29-25(32)22-16-5-2-1-3-8-20(16)33-26(22)30(24)18-6-4-7-19(31)23(18)21/h9-12,21H,1-8H2,(H,29,32)/t21-/m0/s1
InChIKeyHDHDYYGNZQXXEG-NRFANRHFSA-N
MW459.55 g/mol
LogP5.25
Rot. Bonds1

About (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile

(9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile (PubChem CID 1239131) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile.

Molecular Properties

Compound Name(9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile
PubChem CID1239131
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name(9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile
SMILESN#CC1=C2NC(=O)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2S/c27-15-11-9-14(10-12-15)21-17(13-28)24-29-25(32)22-16-5-2-1-3-8-20(16)33-26(22)30(24)18-6-4-7-19(31)23(18)21/h9-12,21H,1-8H2,(H,29,32)/t21-/m0/s1
InChIKeyHDHDYYGNZQXXEG-NRFANRHFSA-N
XLogP5.25
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile with MolForge

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Related Compounds

(4R)-2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1042101
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3483653
2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294735
methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1250420
methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1251039
2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 42578931
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3873298
2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5295375
2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 42590751
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
2-[4-(3-methoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294802
ethyl 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23829651

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile?
The IUPAC name of (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile (CID 1239131) is (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile.
What is the SMILES notation for (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile?
The canonical SMILES for (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile is N#CC1=C2NC(=O)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile?
The InChIKey is HDHDYYGNZQXXEG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c27-15-11-9-14(10-12-15)21-17(13-28)24-29-25(32)22-16-5-2-1-3-8-20(16)33-26(22)30(24)18-6-4-7-19(31)23(18)21/h9-12,21H,1-8H2,(H,29,32)/t21-/m0/s1.
What are the key properties of (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile?
(9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile has a molecular weight of 459.55 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile is sourced from PubChem (CID 1239131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).