(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C14H20N4O4S — CID 154816259

IUPAC(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(S(=O)(=O)c4cn[nH]c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C14H20N4O4S/c1-9(2)11-8-22-14-3-4-17(12(14)5-13(19)18(11)14)23(20,21)10-6-15-16-7-10/h6-7,9,11-12H,3-5,8H2,1-2H3,(H,15,16)/t11-,12+,14-/m0/s1
InChIKeyJWKZIXGMSZZIAX-SCRDCRAPSA-N
MW340.41 g/mol
LogP0.16
Rot. Bonds3

About (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816259) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816259
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(S(=O)(=O)c4cn[nH]c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C14H20N4O4S/c1-9(2)11-8-22-14-3-4-17(12(14)5-13(19)18(11)14)23(20,21)10-6-15-16-7-10/h6-7,9,11-12H,3-5,8H2,1-2H3,(H,15,16)/t11-,12+,14-/m0/s1
InChIKeyJWKZIXGMSZZIAX-SCRDCRAPSA-N
XLogP0.16
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816259) is (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(S(=O)(=O)c4cn[nH]c4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is JWKZIXGMSZZIAX-SCRDCRAPSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-9(2)11-8-22-14-3-4-17(12(14)5-13(19)18(11)14)23(20,21)10-6-15-16-7-10/h6-7,9,11-12H,3-5,8H2,1-2H3,(H,15,16)/t11-,12+,14-/m0/s1.
What are the key properties of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 340.41 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrazol-4-ylsulfonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).