(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol

C17H25NO3 — CID 104948786

IUPAC(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
SMILESCCN1CCCC2(CC1)C[C@H](O)c1ccc(OC)cc1O2
InChIInChI=1S/C17H25NO3/c1-3-18-9-4-7-17(8-10-18)12-15(19)14-6-5-13(20-2)11-16(14)21-17/h5-6,11,15,19H,3-4,7-10,12H2,1-2H3/t15-,17?/m0/s1
InChIKeyVNXUDQMQAFIRHV-MYJWUSKBSA-N
MW291.39 g/mol
LogP2.76
Rot. Bonds2

About (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol

(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol (PubChem CID 104948786) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol.

Molecular Properties

Compound Name(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
PubChem CID104948786
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
SMILESCCN1CCCC2(CC1)C[C@H](O)c1ccc(OC)cc1O2
InChIInChI=1S/C17H25NO3/c1-3-18-9-4-7-17(8-10-18)12-15(19)14-6-5-13(20-2)11-16(14)21-17/h5-6,11,15,19H,3-4,7-10,12H2,1-2H3/t15-,17?/m0/s1
InChIKeyVNXUDQMQAFIRHV-MYJWUSKBSA-N
XLogP2.76
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104948800
(4S)-6-methoxy-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104950732
(4R)-3'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104948654
6-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
CID 114715390
(4R)-7-methoxy-2'-propylspiro[3,4-dihydrochromene-2,4'-oxane]-4-ol
CID 104948592
3',7-dimethoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 106875058
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503554
(4S)-1'-ethyl-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 104946857
(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92552685
(4S)-1'-[(2S)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503842
1'-[2-hydroxy-2-(4-phenylphenyl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955215
(4S)-6-methoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104950862

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol?
The IUPAC name of (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol (CID 104948786) is (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol.
What is the SMILES notation for (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol?
The canonical SMILES for (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol is CCN1CCCC2(CC1)C[C@H](O)c1ccc(OC)cc1O2.
What is the InChIKey of (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol?
The InChIKey is VNXUDQMQAFIRHV-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-18-9-4-7-17(8-10-18)12-15(19)14-6-5-13(20-2)11-16(14)21-17/h5-6,11,15,19H,3-4,7-10,12H2,1-2H3/t15-,17?/m0/s1.
What are the key properties of (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol?
(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol has a molecular weight of 291.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol is sourced from PubChem (CID 104948786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).