1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one

C19H18N2OS — CID 15854184

IUPAC1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CCN2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C19H18N2OS/c22-18-9-4-11-20(18)14-10-12-21-15-6-1-2-7-16(15)23-17-8-3-5-13(14)19(17)21/h1-3,5-8,14H,4,9-12H2/t14-/m1/s1
InChIKeyJWZSTBWNAKNZFS-CQSZACIVSA-N
MW322.43 g/mol
LogP4.36
Rot. Bonds1

About 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one

1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one (PubChem CID 15854184) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one
PubChem CID15854184
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CCN2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C19H18N2OS/c22-18-9-4-11-20(18)14-10-12-21-15-6-1-2-7-16(15)23-17-8-3-5-13(14)19(17)21/h1-3,5-8,14H,4,9-12H2/t14-/m1/s1
InChIKeyJWZSTBWNAKNZFS-CQSZACIVSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one (CID 15854184) is 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1CCN2c3ccccc3Sc3cccc1c32.
What is the InChIKey of 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one?
The InChIKey is JWZSTBWNAKNZFS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N2OS/c22-18-9-4-11-20(18)14-10-12-21-15-6-1-2-7-16(15)23-17-8-3-5-13(14)19(17)21/h1-3,5-8,14H,4,9-12H2/t14-/m1/s1.
What are the key properties of 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one?
1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one has a molecular weight of 322.43 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(14R)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl]pyrrolidin-2-one is sourced from PubChem (CID 15854184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).