(6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol

C14H14ClFN4O2S — CID 170726346

IUPAC(6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1[C@H](O)CCCN21
InChIInChI=1S/C14H14ClFN4O2S/c1-23-14-17-10-8-12(19-14)20-4-2-3-7(21)6(20)5-22-13(8)18-11(15)9(10)16/h6-7,21H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyWYJXGNCDSOCIJK-RNFRBKRXSA-N
MW356.81 g/mol
LogP2.26
Rot. Bonds1

About (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol

(6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (PubChem CID 170726346) has the molecular formula C14H14ClFN4O2S and a molecular weight of 356.81 g/mol. Its IUPAC name is (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.

Molecular Properties

Compound Name(6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
PubChem CID170726346
Molecular FormulaC14H14ClFN4O2S
Molecular Weight356.81 g/mol
Exact Mass356.05
IUPAC Name(6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1[C@H](O)CCCN21
InChIInChI=1S/C14H14ClFN4O2S/c1-23-14-17-10-8-12(19-14)20-4-2-3-7(21)6(20)5-22-13(8)18-11(15)9(10)16/h6-7,21H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyWYJXGNCDSOCIJK-RNFRBKRXSA-N
XLogP2.26
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?
The IUPAC name of (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (CID 170726346) is (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.
What is the SMILES notation for (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?
The canonical SMILES for (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is CSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1[C@H](O)CCCN21.
What is the InChIKey of (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?
The InChIKey is WYJXGNCDSOCIJK-RNFRBKRXSA-N. The full InChI is InChI=1S/C14H14ClFN4O2S/c1-23-14-17-10-8-12(19-14)20-4-2-3-7(21)6(20)5-22-13(8)18-11(15)9(10)16/h6-7,21H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?
(6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol has a molecular weight of 356.81 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is sourced from PubChem (CID 170726346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).