(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

C21H23ClN2 — CID 11067734

IUPAC(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
SMILES[C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C
InChIInChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1
InChIKeyUGBGKUYYYCTXAK-DBKAPMEGSA-N
MW338.88 g/mol
LogP5.65
Rot. Bonds1

About (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene (PubChem CID 11067734) has the molecular formula C21H23ClN2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene.

Molecular Properties

Compound Name(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
PubChem CID11067734
Molecular FormulaC21H23ClN2
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC Name(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
SMILES[C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C
InChIInChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1
InChIKeyUGBGKUYYYCTXAK-DBKAPMEGSA-N
XLogP5.65
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.88
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene?
The IUPAC name of (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene (CID 11067734) is (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene.
What is the SMILES notation for (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene?
The canonical SMILES for (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene is [C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C.
What is the InChIKey of (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene?
The InChIKey is UGBGKUYYYCTXAK-DBKAPMEGSA-N. The full InChI is InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1.
What are the key properties of (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene?
(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene has a molecular weight of 338.88 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene is sourced from PubChem (CID 11067734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).