ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen

C23H29NO3 — CID 143031149

IUPACethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cccc2c1CCC1C2c2cc(O)c(C)cc2CCN1C.[H][H]
InChIInChI=1S/C23H27NO3.H2/c1-4-27-23(26)18-7-5-6-17-16(18)8-9-20-22(17)19-13-21(25)14(2)12-15(19)10-11-24(20)3;/h5-7,12-13,20,22,25H,4,8-11H2,1-3H3;1H
InChIKeyIPVAQDJRNQVQOI-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.06
Rot. Bonds2

About ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen

ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen (PubChem CID 143031149) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen
PubChem CID143031149
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cccc2c1CCC1C2c2cc(O)c(C)cc2CCN1C.[H][H]
InChIInChI=1S/C23H27NO3.H2/c1-4-27-23(26)18-7-5-6-17-16(18)8-9-20-22(17)19-13-21(25)14(2)12-15(19)10-11-24(20)3;/h5-7,12-13,20,22,25H,4,8-11H2,1-3H3;1H
InChIKeyIPVAQDJRNQVQOI-UHFFFAOYSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen (CID 143031149) is ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen is CCOC(=O)c1cccc2c1CCC1C2c2cc(O)c(C)cc2CCN1C.[H][H].
What is the InChIKey of ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen?
The InChIKey is IPVAQDJRNQVQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3.H2/c1-4-27-23(26)18-7-5-6-17-16(18)8-9-20-22(17)19-13-21(25)14(2)12-15(19)10-11-24(20)3;/h5-7,12-13,20,22,25H,4,8-11H2,1-3H3;1H.
What are the key properties of ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen?
ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen has a molecular weight of 367.49 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen is sourced from PubChem (CID 143031149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).