(3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone

C18H17NO — CID 720205

IUPAC(3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone
SMILESCC1(C)Cc2ccccc2C(C(=O)c2ccccc2)=N1
InChIInChI=1S/C18H17NO/c1-18(2)12-14-10-6-7-11-15(14)16(19-18)17(20)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyAFZNXKGYUBSKPV-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.69
Rot. Bonds2

About (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone

(3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone (PubChem CID 720205) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone
PubChem CID720205
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name(3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone
SMILESCC1(C)Cc2ccccc2C(C(=O)c2ccccc2)=N1
InChIInChI=1S/C18H17NO/c1-18(2)12-14-10-6-7-11-15(14)16(19-18)17(20)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyAFZNXKGYUBSKPV-UHFFFAOYSA-N
XLogP3.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide
CID 3078422
1-Acetyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135423664
N-[(2-methylphenyl)(phenyl)methylene]benzamide
CID 4197856
16-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
CID 5242334
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
(E)-4-(isopropylimino)-2-methylnaphthalen-1(4H)-one
CID 45487181
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
4(3H)-Isoquinolinone, 3,3-dimethyl-, 2-oxide
CID 3075490
10-Iminophenanthren-9-one
CID 283892
2-[Benzylidene(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218355

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone?
The IUPAC name of (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone (CID 720205) is (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone.
What is the SMILES notation for (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone?
The canonical SMILES for (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone is CC1(C)Cc2ccccc2C(C(=O)c2ccccc2)=N1.
What is the InChIKey of (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone?
The InChIKey is AFZNXKGYUBSKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-18(2)12-14-10-6-7-11-15(14)16(19-18)17(20)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3.
What are the key properties of (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone?
(3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone has a molecular weight of 263.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-4H-isoquinolin-1-yl)-phenylmethanone is sourced from PubChem (CID 720205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).