7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C21H16ClF2N3O2S — CID 165066277

IUPAC7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=C1CCCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C1
InChIInChI=1S/C21H16ClF2N3O2S/c22-15-9-14-18-19(17(15)13-4-3-11(23)8-16(13)24)30-7-6-27(18)21(29)25-20(14)26-5-1-2-12(28)10-26/h3-4,8-9H,1-2,5-7,10H2
InChIKeySABJKELQSPDGDT-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.27
Rot. Bonds2

About 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 165066277) has the molecular formula C21H16ClF2N3O2S and a molecular weight of 447.89 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID165066277
Molecular FormulaC21H16ClF2N3O2S
Molecular Weight447.89 g/mol
Exact Mass447.06
IUPAC Name7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=C1CCCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C1
InChIInChI=1S/C21H16ClF2N3O2S/c22-15-9-14-18-19(17(15)13-4-3-11(23)8-16(13)24)30-7-6-27(18)21(29)25-20(14)26-5-1-2-12(28)10-26/h3-4,8-9H,1-2,5-7,10H2
InChIKeySABJKELQSPDGDT-UHFFFAOYSA-N
XLogP4.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156797435
7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156507137
7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156507460
4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164956940
(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
CID 156520104
7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520795
tert-butyl (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740166
4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde
CID 156520528
4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164984467
(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid
CID 156506909
4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 167020419
7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-4-[(E)-4-fluoropent-2-enoyl]-2-methylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164739993

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 165066277) is 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=C1CCCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C1.
What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is SABJKELQSPDGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2S/c22-15-9-14-18-19(17(15)13-4-3-11(23)8-16(13)24)30-7-6-27(18)21(29)25-20(14)26-5-1-2-12(28)10-26/h3-4,8-9H,1-2,5-7,10H2.
What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 447.89 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 165066277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).