4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one

C17H19NO2 — CID 82247336

IUPAC4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one
SMILESCN(C)CC1CCOc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C17H19NO2/c1-18(2)11-13-9-10-20-17-14-6-4-3-5-12(14)7-8-15(17)16(13)19/h3-8,13H,9-11H2,1-2H3
InChIKeyKXYKFLQZRQAQQQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.98
Rot. Bonds2

About 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one

4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one (PubChem CID 82247336) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one
PubChem CID82247336
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one
SMILESCN(C)CC1CCOc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C17H19NO2/c1-18(2)11-13-9-10-20-17-14-6-4-3-5-12(14)7-8-15(17)16(13)19/h3-8,13H,9-11H2,1-2H3
InChIKeyKXYKFLQZRQAQQQ-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
CID 82250203
(5S)-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
CID 79014244
2-methyl-3,4-dihydro-2H-phenanthren-1-one;hydrochloride
CID 141017293
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
methyl 2H-benzo[h]chromene-4-carboxylate
CID 91192187
5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 45097061
1,2-dihydrobenzo[e][1]benzofuran;hydrate
CID 118007569
4-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-ol
CID 105460519
9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine
CID 82247206
(11S,14R)-16-oxatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6,8-pentaen-12-one
CID 164680920
6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
CID 10502804
2-chloro-4H-phenanthrene-1,3-dione
CID 70480508

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one?
The IUPAC name of 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one (CID 82247336) is 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one.
What is the SMILES notation for 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one?
The canonical SMILES for 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one is CN(C)CC1CCOc2c(ccc3ccccc23)C1=O.
What is the InChIKey of 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one?
The InChIKey is KXYKFLQZRQAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-18(2)11-13-9-10-20-17-14-6-4-3-5-12(14)7-8-15(17)16(13)19/h3-8,13H,9-11H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one?
4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one has a molecular weight of 269.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one is sourced from PubChem (CID 82247336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).