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(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide

C17H18FN5O3S — CID 166635466

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide
SMILESC[C@H]1CNS(=O)(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C17H18FN5O3S/c1-10-8-20-27(24,25)15-9-19-23-6-5-16(22-17(15)23)21-11(2)13-7-12(18)3-4-14(13)26-10/h3-7,9-11,20H,8H2,1-2H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyCTZJSQBAJLJDCB-WDEREUQCSA-N
MW391.43 g/mol
LogP2.10
Rot. Bonds

About (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide

(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide (PubChem CID 166635466) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide.

Molecular Properties

Compound Name(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide
PubChem CID166635466
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide
SMILESC[C@H]1CNS(=O)(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C17H18FN5O3S/c1-10-8-20-27(24,25)15-9-19-23-6-5-16(22-17(15)23)21-11(2)13-7-12(18)3-4-14(13)26-10/h3-7,9-11,20H,8H2,1-2H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyCTZJSQBAJLJDCB-WDEREUQCSA-N
XLogP2.10
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide?
The IUPAC name of (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide (CID 166635466) is (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide.
What is the SMILES notation for (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide?
The canonical SMILES for (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide is C[C@H]1CNS(=O)(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.
What is the InChIKey of (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide?
The InChIKey is CTZJSQBAJLJDCB-WDEREUQCSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-10-8-20-27(24,25)15-9-19-23-6-5-16(22-17(15)23)21-11(2)13-7-12(18)3-4-14(13)26-10/h3-7,9-11,20H,8H2,1-2H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide?
(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide has a molecular weight of 391.43 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide is sourced from PubChem (CID 166635466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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