(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]

C26H36N2O4 — CID 95854154

IUPAC(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
SMILESCCOc1ccc(CN2Cc3cc(OC)ccc3O[C@]3(CCCN(C)CC3)C2)cc1OC
InChIInChI=1S/C26H36N2O4/c1-5-31-24-9-7-20(15-25(24)30-4)17-28-18-21-16-22(29-3)8-10-23(21)32-26(19-28)11-6-13-27(2)14-12-26/h7-10,15-16H,5-6,11-14,17-19H2,1-4H3/t26-/m0/s1
InChIKeyPAHDQTYXCGTKOH-SANMLTNESA-N
MW440.58 g/mol
LogP4.35
Rot. Bonds6

About (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]

(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] (PubChem CID 95854154) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane].

Molecular Properties

Compound Name(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
PubChem CID95854154
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
SMILESCCOc1ccc(CN2Cc3cc(OC)ccc3O[C@]3(CCCN(C)CC3)C2)cc1OC
InChIInChI=1S/C26H36N2O4/c1-5-31-24-9-7-20(15-25(24)30-4)17-28-18-21-16-22(29-3)8-10-23(21)32-26(19-28)11-6-13-27(2)14-12-26/h7-10,15-16H,5-6,11-14,17-19H2,1-4H3/t26-/m0/s1
InChIKeyPAHDQTYXCGTKOH-SANMLTNESA-N
XLogP4.35
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] with MolForge

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Related Compounds

4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667283
7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 110234562
[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124813535
6-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
CID 114715390
1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 110234547
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
7-methoxy-N,1'-dimethylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114710834
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126466560
9-[(3-methoxy-4-propoxyphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 75475758
3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine
CID 146661276

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
The IUPAC name of (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] (CID 95854154) is (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane].
What is the SMILES notation for (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
The canonical SMILES for (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] is CCOc1ccc(CN2Cc3cc(OC)ccc3O[C@]3(CCCN(C)CC3)C2)cc1OC.
What is the InChIKey of (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
The InChIKey is PAHDQTYXCGTKOH-SANMLTNESA-N. The full InChI is InChI=1S/C26H36N2O4/c1-5-31-24-9-7-20(15-25(24)30-4)17-28-18-21-16-22(29-3)8-10-23(21)32-26(19-28)11-6-13-27(2)14-12-26/h7-10,15-16H,5-6,11-14,17-19H2,1-4H3/t26-/m0/s1.
What are the key properties of (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]?
(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] has a molecular weight of 440.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane] is sourced from PubChem (CID 95854154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).