(1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C16H19FN2O4S — CID 154820309

IUPAC(1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C16H19FN2O4S/c1-11-3-4-12(17)9-13(11)24(21,22)19-7-5-16-14(19)10-15(20)18(16)6-2-8-23-16/h3-4,9,14H,2,5-8,10H2,1H3/t14-,16+/m1/s1
InChIKeyKIKAMYXBNUVDMM-ZBFHGGJFSA-N
MW354.40 g/mol
LogP1.25
Rot. Bonds2

About (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154820309) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154820309
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name(1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C16H19FN2O4S/c1-11-3-4-12(17)9-13(11)24(21,22)19-7-5-16-14(19)10-15(20)18(16)6-2-8-23-16/h3-4,9,14H,2,5-8,10H2,1H3/t14-,16+/m1/s1
InChIKeyKIKAMYXBNUVDMM-ZBFHGGJFSA-N
XLogP1.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154820309) is (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is Cc1ccc(F)cc1S(=O)(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is KIKAMYXBNUVDMM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-11-3-4-12(17)9-13(11)24(21,22)19-7-5-16-14(19)10-15(20)18(16)6-2-8-23-16/h3-4,9,14H,2,5-8,10H2,1H3/t14-,16+/m1/s1.
What are the key properties of (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 354.40 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154820309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).