(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C19H22N4O4S — CID 155503820

IUPAC(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc(S(=O)(=O)N2CC[C@@]34O[C@H](c5ccccc5)CN3C(=O)C[C@@H]24)n(C)n1
InChIInChI=1S/C19H22N4O4S/c1-13-10-18(21(2)20-13)28(25,26)23-9-8-19-16(23)11-17(24)22(19)12-15(27-19)14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16+,19-/m0/s1
InChIKeyWMSPMMFGMGGKPL-FCEWJHQRSA-N
MW402.48 g/mol
LogP1.19
Rot. Bonds3

About (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155503820) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155503820
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc(S(=O)(=O)N2CC[C@@]34O[C@H](c5ccccc5)CN3C(=O)C[C@@H]24)n(C)n1
InChIInChI=1S/C19H22N4O4S/c1-13-10-18(21(2)20-13)28(25,26)23-9-8-19-16(23)11-17(24)22(19)12-15(27-19)14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16+,19-/m0/s1
InChIKeyWMSPMMFGMGGKPL-FCEWJHQRSA-N
XLogP1.19
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821983
(1S,3S,8R)-9-(1-methylimidazole-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492728
(1S,3R,8R)-9-(4-chloro-3-methylbenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155499753
(1S,3S,8R)-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821088
(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492015
(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509816
(1S,3S,8R)-9-(4-chloro-1-methylpyrrole-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822266
(1S,3S,8R)-3-phenyl-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820696
(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818199
(1S,3R,8R)-9-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155495502
(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509250
(1S,3R,8R)-9-(3-chloro-5-methoxybenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496327

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155503820) is (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1cc(S(=O)(=O)N2CC[C@@]34O[C@H](c5ccccc5)CN3C(=O)C[C@@H]24)n(C)n1.
What is the InChIKey of (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WMSPMMFGMGGKPL-FCEWJHQRSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-13-10-18(21(2)20-13)28(25,26)23-9-8-19-16(23)11-17(24)22(19)12-15(27-19)14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16+,19-/m0/s1.
What are the key properties of (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 402.48 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R)-9-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155503820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).