5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one

C14H17NO — CID 123399757

IUPAC5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one
SMILESCC1CCC(=O)c2ccccc2CC/C=N\1
InChIInChI=1S/C14H17NO/c1-11-8-9-14(16)13-7-3-2-5-12(13)6-4-10-15-11/h2-3,5,7,10-11H,4,6,8-9H2,1H3/b15-10-
InChIKeyZYPPPXGGCNAZJC-GDNBJRDFSA-N
MW215.30 g/mol
LogP3.06
Rot. Bonds

About 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one

5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one (PubChem CID 123399757) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one.

Molecular Properties

Compound Name5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one
PubChem CID123399757
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one
SMILESCC1CCC(=O)c2ccccc2CC/C=N\1
InChIInChI=1S/C14H17NO/c1-11-8-9-14(16)13-7-3-2-5-12(13)6-4-10-15-11/h2-3,5,7,10-11H,4,6,8-9H2,1H3/b15-10-
InChIKeyZYPPPXGGCNAZJC-GDNBJRDFSA-N
XLogP3.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
CID 70170867
(4S)-4-(2-methylphenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 129258085
9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile
CID 101048783
6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 11105878
(4R)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),8,10,14,16-pentaen-2-one
CID 149431891
2,3-dihydroinden-1-one;1,2-thiazole 1,1-dioxide
CID 159067911
9,10-dihydrophenanthrene;ethane
CID 143759681
1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one
CID 13128872
2,3-dihydroinden-1-one;sulfamic acid
CID 159659034
7-(propan-2-ylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 19789819
7-[(dimethylamino)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 154119920
N-(3,4-dihydronaphthalen-1-yl)acetamide
CID 10176439

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one?
The IUPAC name of 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one (CID 123399757) is 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one.
What is the SMILES notation for 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one?
The canonical SMILES for 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one is CC1CCC(=O)c2ccccc2CC/C=N\1.
What is the InChIKey of 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one?
The InChIKey is ZYPPPXGGCNAZJC-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H17NO/c1-11-8-9-14(16)13-7-3-2-5-12(13)6-4-10-15-11/h2-3,5,7,10-11H,4,6,8-9H2,1H3/b15-10-.
What are the key properties of 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one?
5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one has a molecular weight of 215.30 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,5,6,7-tetrahydro-1H-4-benzazecin-8-one is sourced from PubChem (CID 123399757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).