(1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

C21H20N2O3S — CID 11939755

IUPAC(1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESO=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(c1ccccc1)C(=S)N3Cc1ccccc1
InChIInChI=1S/C21H20N2O3S/c24-16-11-15-17-18(19(16)26-20(15)25)22(12-13-7-3-1-4-8-13)21(27)23(17)14-9-5-2-6-10-14/h1-10,15-19,24H,11-12H2/t15-,16-,17-,18-,19+/m1/s1
InChIKeyBKZRZYIWXVRBHW-NNIGNNQHSA-N
MW380.47 g/mol
LogP2.34
Rot. Bonds3

About (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

(1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 11939755) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID11939755
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESO=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(c1ccccc1)C(=S)N3Cc1ccccc1
InChIInChI=1S/C21H20N2O3S/c24-16-11-15-17-18(19(16)26-20(15)25)22(12-13-7-3-1-4-8-13)21(27)23(17)14-9-5-2-6-10-14/h1-10,15-19,24H,11-12H2/t15-,16-,17-,18-,19+/m1/s1
InChIKeyBKZRZYIWXVRBHW-NNIGNNQHSA-N
XLogP2.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 11939755) is (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.
What is the SMILES notation for (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is O=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(c1ccccc1)C(=S)N3Cc1ccccc1.
What is the InChIKey of (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is BKZRZYIWXVRBHW-NNIGNNQHSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-16-11-15-17-18(19(16)26-20(15)25)22(12-13-7-3-1-4-8-13)21(27)23(17)14-9-5-2-6-10-14/h1-10,15-19,24H,11-12H2/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
(1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 380.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 11939755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).