3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C21H29NO5 — CID 133142534

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCOCCC1CCOC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2
InChIInChI=1S/C21H29NO5/c1-24-13-5-17-6-14-27-21(17)7-9-22(10-8-21)20(23)16-3-4-18-19(15-16)26-12-2-11-25-18/h3-4,15,17H,2,5-14H2,1H3
InChIKeyOIHFCMHDRXMRAJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.90
Rot. Bonds4

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 133142534) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID133142534
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCOCCC1CCOC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2
InChIInChI=1S/C21H29NO5/c1-24-13-5-17-6-14-27-21(17)7-9-22(10-8-21)20(23)16-3-4-18-19(15-16)26-12-2-11-25-18/h3-4,15,17H,2,5-14H2,1H3
InChIKeyOIHFCMHDRXMRAJ-UHFFFAOYSA-N
XLogP2.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97186942
[(8S)-8-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-naphthalen-2-ylmethanone
CID 124790508
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131646900
1,3-benzodioxol-5-yl-[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663962
(3-chloro-4-fluorophenyl)-[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124870354
[(4R)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789427
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789426
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833366
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
[(4R)-4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-quinolin-4-ylmethanone
CID 124788983
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97138469
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone
CID 124821881

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 133142534) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is COCCC1CCOC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is OIHFCMHDRXMRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-24-13-5-17-6-14-27-21(17)7-9-22(10-8-21)20(23)16-3-4-18-19(15-16)26-12-2-11-25-18/h3-4,15,17H,2,5-14H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 375.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 133142534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).