(1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

C23H32ClNO2 — CID 89300443

IUPAC(1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESCC/C(Cl)=C/CN1CC[C@]2(C=C[C@@H](O)C[C@@H]2C)c2c(ccc(OC)c2C)C1
InChIInChI=1S/C23H32ClNO2/c1-5-19(24)9-12-25-13-11-23(10-8-20(26)14-16(23)2)22-17(3)21(27-4)7-6-18(22)15-25/h6-10,16,20,26H,5,11-15H2,1-4H3/b19-9-/t16-,20+,23-/m0/s1
InChIKeyPPNYQHAEVZYXSW-KYTCZRBWSA-N
MW389.97 g/mol
LogP4.94
Rot. Bonds4

About (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

(1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (PubChem CID 89300443) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.

Molecular Properties

Compound Name(1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
PubChem CID89300443
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC Name(1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESCC/C(Cl)=C/CN1CC[C@]2(C=C[C@@H](O)C[C@@H]2C)c2c(ccc(OC)c2C)C1
InChIInChI=1S/C23H32ClNO2/c1-5-19(24)9-12-25-13-11-23(10-8-20(26)14-16(23)2)22-17(3)21(27-4)7-6-18(22)15-25/h6-10,16,20,26H,5,11-15H2,1-4H3/b19-9-/t16-,20+,23-/m0/s1
InChIKeyPPNYQHAEVZYXSW-KYTCZRBWSA-N
XLogP4.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The IUPAC name of (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (CID 89300443) is (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.
What is the SMILES notation for (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The canonical SMILES for (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is CC/C(Cl)=C/CN1CC[C@]2(C=C[C@@H](O)C[C@@H]2C)c2c(ccc(OC)c2C)C1.
What is the InChIKey of (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The InChIKey is PPNYQHAEVZYXSW-KYTCZRBWSA-N. The full InChI is InChI=1S/C23H32ClNO2/c1-5-19(24)9-12-25-13-11-23(10-8-20(26)14-16(23)2)22-17(3)21(27-4)7-6-18(22)15-25/h6-10,16,20,26H,5,11-15H2,1-4H3/b19-9-/t16-,20+,23-/m0/s1.
What are the key properties of (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
(1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol has a molecular weight of 389.97 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5S,5'S)-2-[(Z)-3-chloropent-2-enyl]-7-methoxy-5',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is sourced from PubChem (CID 89300443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).