[(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide

C21H24ClN2O- — CID 163136321

IUPAC[(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide
SMILESC=C[C@@]1(C)[C@H](Cl)C[C@H]2C(=C3C(=O)Nc4cccc(c43)C2(C)C)[C@H]1[N-]C
InChIInChI=1S/C21H24ClN2O/c1-6-21(4)14(22)10-12-16(18(21)23-5)17-15-11(20(12,2)3)8-7-9-13(15)24-19(17)25/h6-9,12,14,18H,1,10H2,2-5H3,(H,24,25)/q-1/t12-,14+,18+,21-/m0/s1
InChIKeyCOQFPTGDFXRIPT-FWKFCYAVSA-N
MW355.89 g/mol
LogP4.88
Rot. Bonds2

About [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide

[(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide (PubChem CID 163136321) has the molecular formula C21H24ClN2O- and a molecular weight of 355.89 g/mol. Its IUPAC name is [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide.

Molecular Properties

Compound Name[(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide
PubChem CID163136321
Molecular FormulaC21H24ClN2O-
Molecular Weight355.89 g/mol
Exact Mass355.16
IUPAC Name[(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide
SMILESC=C[C@@]1(C)[C@H](Cl)C[C@H]2C(=C3C(=O)Nc4cccc(c43)C2(C)C)[C@H]1[N-]C
InChIInChI=1S/C21H24ClN2O/c1-6-21(4)14(22)10-12-16(18(21)23-5)17-15-11(20(12,2)3)8-7-9-13(15)24-19(17)25/h6-9,12,14,18H,1,10H2,2-5H3,(H,24,25)/q-1/t12-,14+,18+,21-/m0/s1
InChIKeyCOQFPTGDFXRIPT-FWKFCYAVSA-N
XLogP4.88
TPSA43.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide?
The IUPAC name of [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide (CID 163136321) is [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide.
What is the SMILES notation for [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide?
The canonical SMILES for [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide is C=C[C@@]1(C)[C@H](Cl)C[C@H]2C(=C3C(=O)Nc4cccc(c43)C2(C)C)[C@H]1[N-]C.
What is the InChIKey of [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide?
The InChIKey is COQFPTGDFXRIPT-FWKFCYAVSA-N. The full InChI is InChI=1S/C21H24ClN2O/c1-6-21(4)14(22)10-12-16(18(21)23-5)17-15-11(20(12,2)3)8-7-9-13(15)24-19(17)25/h6-9,12,14,18H,1,10H2,2-5H3,(H,24,25)/q-1/t12-,14+,18+,21-/m0/s1.
What are the key properties of [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide?
[(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide has a molecular weight of 355.89 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,7R)-5-chloro-4-ethenyl-4,8,8-trimethyl-15-oxo-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-3-yl]-methylazanide is sourced from PubChem (CID 163136321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).