2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one

C17H19ClN2O — CID 135516038

IUPAC2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C17H19ClN2O/c1-3-17(4-2)9-11-7-5-6-8-12(11)15-14(17)16(21)20-13(10-18)19-15/h5-8H,3-4,9-10H2,1-2H3,(H,19,20,21)
InChIKeyVSMCUCDNRWPNNB-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.79
Rot. Bonds3

About 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one

2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 135516038) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID135516038
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C17H19ClN2O/c1-3-17(4-2)9-11-7-5-6-8-12(11)15-14(17)16(21)20-13(10-18)19-15/h5-8H,3-4,9-10H2,1-2H3,(H,19,20,21)
InChIKeyVSMCUCDNRWPNNB-UHFFFAOYSA-N
XLogP3.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135400164
2-(Diethylaminomethyl)-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]one
CID 135450618
2,5,5-Triethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516037
2-Diethylaminomethyl-5,5-diethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516039
5-Ethyl-5-methyl-2-methylsulfanyl-1,6-dihydrobenzo[h]quinazolin-4-one
CID 135527645
5-ethyl-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135530212
2-[(diethylamino)methyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 135410709
2-[(Dimethylamino)methyl]-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]one
CID 135449502
2-(Piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135441854
9-fluoro-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838103
9-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838232
2-[(Dimethylamino)methyl]-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135500927

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one (CID 135516038) is 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one is CCC1(CC)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21.
What is the InChIKey of 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is VSMCUCDNRWPNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-3-17(4-2)9-11-7-5-6-8-12(11)15-14(17)16(21)20-13(10-18)19-15/h5-8H,3-4,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 302.81 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,5-diethyl-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 135516038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).