8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one

C18H23NO4 — CID 3944688

IUPAC8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one
SMILESO=C1c2cc3c(cc2CCC1CN1CCOCC1)OCCCO3
InChIInChI=1S/C18H23NO4/c20-18-14(12-19-4-8-21-9-5-19)3-2-13-10-16-17(11-15(13)18)23-7-1-6-22-16/h10-11,14H,1-9,12H2
InChIKeyJRCXCVXIXWUDEW-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.93
Rot. Bonds2

About 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one

8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one (PubChem CID 3944688) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one.

Molecular Properties

Compound Name8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one
PubChem CID3944688
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one
SMILESO=C1c2cc3c(cc2CCC1CN1CCOCC1)OCCCO3
InChIInChI=1S/C18H23NO4/c20-18-14(12-19-4-8-21-9-5-19)3-2-13-10-16-17(11-15(13)18)23-7-1-6-22-16/h10-11,14H,1-9,12H2
InChIKeyJRCXCVXIXWUDEW-UHFFFAOYSA-N
XLogP1.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one with MolForge

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Related Compounds

7-(morpholin-4-ylmethyl)-3,7,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-6-one chloride
CID 21228801
1-methyl-5-(morpholin-4-ylmethyl)-6,7-dihydro-5H-indazol-4-one
CID 86151351
(3S)-7-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydrochromen-4-one
CID 97355462
2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one
CID 3053410
1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol
CID 105493140
7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
CID 82248208
2,5-bis(morpholin-4-ylmethyl)cyclopentan-1-one;dihydrochloride
CID 53422915
9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
CID 82250923
2-(piperazin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 82096986
(2Z,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92530871
(2E,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92857641
4,6-dimethyl-9-(morpholin-4-ylmethyl)-2,7,8,9-tetrahydro-1H-benzo[f]quinoline-3,10-dione;hydrochloride
CID 70449135

Frequently Asked Questions

What is the IUPAC name of 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one?
The IUPAC name of 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one (CID 3944688) is 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one.
What is the SMILES notation for 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one?
The canonical SMILES for 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one is O=C1c2cc3c(cc2CCC1CN1CCOCC1)OCCCO3.
What is the InChIKey of 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one?
The InChIKey is JRCXCVXIXWUDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-18-14(12-19-4-8-21-9-5-19)3-2-13-10-16-17(11-15(13)18)23-7-1-6-22-16/h10-11,14H,1-9,12H2.
What are the key properties of 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one?
8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one has a molecular weight of 317.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one is sourced from PubChem (CID 3944688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).