(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene

C13H12ClFN4O2S — CID 176852172

IUPAC(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
SMILESCS(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H]1CCCN21
InChIInChI=1S/C13H12ClFN4O2S/c1-22(20)13-16-9-7-11(18-13)19-4-2-3-6(19)5-21-12(7)17-10(14)8(9)15/h6H,2-5H2,1H3/t6-,22?/m1/s1
InChIKeyCUTZZPUDHMFPFJ-PQKNKZFASA-N
MW342.78 g/mol
LogP1.92
Rot. Bonds1

About (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene

(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene (PubChem CID 176852172) has the molecular formula C13H12ClFN4O2S and a molecular weight of 342.78 g/mol. Its IUPAC name is (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene.

Molecular Properties

Compound Name(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
PubChem CID176852172
Molecular FormulaC13H12ClFN4O2S
Molecular Weight342.78 g/mol
Exact Mass342.04
IUPAC Name(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
SMILESCS(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H]1CCCN21
InChIInChI=1S/C13H12ClFN4O2S/c1-22(20)13-16-9-7-11(18-13)19-4-2-3-6(19)5-21-12(7)17-10(14)8(9)15/h6H,2-5H2,1H3/t6-,22?/m1/s1
InChIKeyCUTZZPUDHMFPFJ-PQKNKZFASA-N
XLogP1.92
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene with MolForge

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Related Compounds

(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612566
(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene
CID 176612630
13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612552
(7S)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 171756128
(6R)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 176852249
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315237
5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione
CID 588541
(6S)-11-bromo-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
CID 176852236
tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate
CID 170726361
(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 170554128
12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
CID 169255905
3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline
CID 176852197

Frequently Asked Questions

What is the IUPAC name of (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?
The IUPAC name of (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene (CID 176852172) is (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene.
What is the SMILES notation for (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?
The canonical SMILES for (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene is CS(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H]1CCCN21.
What is the InChIKey of (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?
The InChIKey is CUTZZPUDHMFPFJ-PQKNKZFASA-N. The full InChI is InChI=1S/C13H12ClFN4O2S/c1-22(20)13-16-9-7-11(18-13)19-4-2-3-6(19)5-21-12(7)17-10(14)8(9)15/h6H,2-5H2,1H3/t6-,22?/m1/s1.
What are the key properties of (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene?
(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene has a molecular weight of 342.78 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene is sourced from PubChem (CID 176852172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).