(1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C18H23FN2O5S — CID 154820857

IUPAC(1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)cc1F
InChIInChI=1S/C18H23FN2O5S/c1-11(2)14-10-26-18-6-7-20(16(18)9-17(22)21(14)18)27(23,24)12-4-5-15(25-3)13(19)8-12/h4-5,8,11,14,16H,6-7,9-10H2,1-3H3/t14-,16+,18-/m0/s1
InChIKeyKCLPELJZZFEKIC-LESCRADOSA-N
MW398.46 g/mol
LogP1.58
Rot. Bonds4

About (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154820857) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154820857
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name(1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)cc1F
InChIInChI=1S/C18H23FN2O5S/c1-11(2)14-10-26-18-6-7-20(16(18)9-17(22)21(14)18)27(23,24)12-4-5-15(25-3)13(19)8-12/h4-5,8,11,14,16H,6-7,9-10H2,1-3H3/t14-,16+,18-/m0/s1
InChIKeyKCLPELJZZFEKIC-LESCRADOSA-N
XLogP1.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154820857) is (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1ccc(S(=O)(=O)N2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)cc1F.
What is the InChIKey of (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is KCLPELJZZFEKIC-LESCRADOSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-11(2)14-10-26-18-6-7-20(16(18)9-17(22)21(14)18)27(23,24)12-4-5-15(25-3)13(19)8-12/h4-5,8,11,14,16H,6-7,9-10H2,1-3H3/t14-,16+,18-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 398.46 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(3-fluoro-4-methoxyphenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154820857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).