(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H21N3O2S — CID 7280245

IUPAC(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2O)N3)C1
InChIInChI=1S/C18H21N3O2S/c1-10(2)21-8-7-12-14(9-21)24-18-15(12)17(23)19-16(20-18)11-5-3-4-6-13(11)22/h3-6,10,16,20,22H,7-9H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyLMOBRUJBCKABEJ-MRXNPFEDSA-N
MW343.45 g/mol
LogP3.07
Rot. Bonds2

About (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7280245) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7280245
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2O)N3)C1
InChIInChI=1S/C18H21N3O2S/c1-10(2)21-8-7-12-14(9-21)24-18-15(12)17(23)19-16(20-18)11-5-3-4-6-13(11)22/h3-6,10,16,20,22H,7-9H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyLMOBRUJBCKABEJ-MRXNPFEDSA-N
XLogP3.07
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7280245) is (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2O)N3)C1.
What is the InChIKey of (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is LMOBRUJBCKABEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-10(2)21-8-7-12-14(9-21)24-18-15(12)17(23)19-16(20-18)11-5-3-4-6-13(11)22/h3-6,10,16,20,22H,7-9H2,1-2H3,(H,19,23)/t16-/m1/s1.
What are the key properties of (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 343.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7280245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).