(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one

C21H22N2OS — CID 163185009

IUPAC(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one
SMILESC=C[C@@]1(C)CC[C@H]2C(=C3C(=O)Nc4cccc(c43)C2(C)C)C1N=C=S
InChIInChI=1S/C21H22N2OS/c1-5-21(4)10-9-13-16(18(21)22-11-25)17-15-12(20(13,2)3)7-6-8-14(15)23-19(17)24/h5-8,13,18H,1,9-10H2,2-4H3,(H,23,24)/t13-,18?,21-/m0/s1
InChIKeyNQEQFUOQGBHGNH-UUWWAKNBSA-N
MW350.49 g/mol
LogP4.76
Rot. Bonds2

About (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one

(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one (PubChem CID 163185009) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one.

Molecular Properties

Compound Name(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one
PubChem CID163185009
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one
SMILESC=C[C@@]1(C)CC[C@H]2C(=C3C(=O)Nc4cccc(c43)C2(C)C)C1N=C=S
InChIInChI=1S/C21H22N2OS/c1-5-21(4)10-9-13-16(18(21)22-11-25)17-15-12(20(13,2)3)7-6-8-14(15)23-19(17)24/h5-8,13,18H,1,9-10H2,2-4H3,(H,23,24)/t13-,18?,21-/m0/s1
InChIKeyNQEQFUOQGBHGNH-UUWWAKNBSA-N
XLogP4.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one?
The IUPAC name of (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one (CID 163185009) is (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one.
What is the SMILES notation for (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one?
The canonical SMILES for (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one is C=C[C@@]1(C)CC[C@H]2C(=C3C(=O)Nc4cccc(c43)C2(C)C)C1N=C=S.
What is the InChIKey of (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one?
The InChIKey is NQEQFUOQGBHGNH-UUWWAKNBSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-5-21(4)10-9-13-16(18(21)22-11-25)17-15-12(20(13,2)3)7-6-8-14(15)23-19(17)24/h5-8,13,18H,1,9-10H2,2-4H3,(H,23,24)/t13-,18?,21-/m0/s1.
What are the key properties of (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one?
(4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one has a molecular weight of 350.49 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one is sourced from PubChem (CID 163185009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).