(7S)-12-chloro-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-pentaene

C14H14ClFN4O3S — CID 170726768

IUPAC(7S)-12-chloro-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-pentaene
SMILESCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1CCCCN21
InChIInChI=1S/C14H14ClFN4O3S/c1-24(21,22)14-17-10-8-12(19-14)20-5-3-2-4-7(20)6-23-13(8)18-11(15)9(10)16/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyXJSIWQXPKZVFSX-ZETCQYMHSA-N
MW372.81 g/mol
LogP1.97
Rot. Bonds1

About (7S)-12-chloro-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-pentaene

(7S)-12-chloro-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-pentaene (PubChem CID 170726768) has the molecular formula C14H14ClFN4O3S and a molecular weight of 372.81 g/mol. Its IUPAC name is (7S)-12-chloro-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-pentaene.

Molecular Properties

Compound Name(7S)-12-chloro-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-pentaene
PubChem CID170726768
Molecular FormulaC14H14ClFN4O3S
Molecular Weight372.81 g/mol
Exact Mass372.05
IUPAC Name(7S)-12-chloro-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-pentaene
SMILESCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1CCCCN21
InChIInChI=1S/C14H14ClFN4O3S/c1-24(21,22)14-17-10-8-12(19-14)20-5-3-2-4-7(20)6-23-13(8)18-11(15)9(10)16/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyXJSIWQXPKZVFSX-ZETCQYMHSA-N
XLogP1.97
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-12-chloro-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-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-12-chloro-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-pentaene?
The IUPAC name of (7S)-12-chloro-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-pentaene (CID 170726768) is (7S)-12-chloro-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-pentaene.
What is the SMILES notation for (7S)-12-chloro-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-pentaene?
The canonical SMILES for (7S)-12-chloro-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-pentaene is CS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1CCCCN21.
What is the InChIKey of (7S)-12-chloro-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-pentaene?
The InChIKey is XJSIWQXPKZVFSX-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14ClFN4O3S/c1-24(21,22)14-17-10-8-12(19-14)20-5-3-2-4-7(20)6-23-13(8)18-11(15)9(10)16/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of (7S)-12-chloro-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-pentaene?
(7S)-12-chloro-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-pentaene has a molecular weight of 372.81 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-12-chloro-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-pentaene is sourced from PubChem (CID 170726768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).