(2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one

C16H18N2O — CID 121386921

IUPAC(2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one
SMILESC/C=C1/C23CC(C)=C[C@H]2Cc2[nH]c(=O)ccc2[C@]13N
InChIInChI=1S/C16H18N2O/c1-3-13-15-8-9(2)6-10(15)7-12-11(16(13,15)17)4-5-14(19)18-12/h3-6,10H,7-8,17H2,1-2H3,(H,18,19)/b13-3-/t10-,15?,16-/m0/s1
InChIKeyNFTBGGPCXGRRBK-ZRDUTIKYSA-N
MW254.33 g/mol
LogP2.00
Rot. Bonds

About (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one

(2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one (PubChem CID 121386921) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one.

Molecular Properties

Compound Name(2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one
PubChem CID121386921
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one
SMILESC/C=C1/C23CC(C)=C[C@H]2Cc2[nH]c(=O)ccc2[C@]13N
InChIInChI=1S/C16H18N2O/c1-3-13-15-8-9(2)6-10(15)7-12-11(16(13,15)17)4-5-14(19)18-12/h3-6,10H,7-8,17H2,1-2H3,(H,18,19)/b13-3-/t10-,15?,16-/m0/s1
InChIKeyNFTBGGPCXGRRBK-ZRDUTIKYSA-N
XLogP2.00
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one?
The IUPAC name of (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one (CID 121386921) is (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one.
What is the SMILES notation for (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one?
The canonical SMILES for (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one is C/C=C1/C23CC(C)=C[C@H]2Cc2[nH]c(=O)ccc2[C@]13N.
What is the InChIKey of (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one?
The InChIKey is NFTBGGPCXGRRBK-ZRDUTIKYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-13-15-8-9(2)6-10(15)7-12-11(16(13,15)17)4-5-14(19)18-12/h3-6,10H,7-8,17H2,1-2H3,(H,18,19)/b13-3-/t10-,15?,16-/m0/s1.
What are the key properties of (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one?
(2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one has a molecular weight of 254.33 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,8R)-2-amino-3-ethylidene-6-methyl-11-azatetracyclo[8.4.0.02,4.04,8]tetradeca-1(10),6,13-trien-12-one is sourced from PubChem (CID 121386921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).