2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one

C24H24Cl2FN5O2 — CID 178029055

IUPAC2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H24Cl2FN5O2/c1-13-23-14(7-15(25)8-17(23)26)3-6-32(13)22(33)11-28-20-10-19-16(9-18(20)27)24(34)30-21(29-19)12-31-4-2-5-31/h7-10,13,28H,2-6,11-12H2,1H3,(H,29,30,34)
InChIKeyKYTZFQQOWJMNOB-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.13
Rot. Bonds5

About 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one

2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one (PubChem CID 178029055) has the molecular formula C24H24Cl2FN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
PubChem CID178029055
Molecular FormulaC24H24Cl2FN5O2
Molecular Weight504.39 g/mol
Exact Mass503.13
IUPAC Name2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H24Cl2FN5O2/c1-13-23-14(7-15(25)8-17(23)26)3-6-32(13)22(33)11-28-20-10-19-16(9-18(20)27)24(34)30-21(29-19)12-31-4-2-5-31/h7-10,13,28H,2-6,11-12H2,1H3,(H,29,30,34)
InChIKeyKYTZFQQOWJMNOB-UHFFFAOYSA-N
XLogP4.13
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one with MolForge

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Related Compounds

(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(4-fluoro-2-methylphenyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 59710229
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one
CID 163404489
7-[[3-(3-Chloro-2-methylphenyl)-1-prop-2-enoylazetidin-3-yl]amino]-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 176343926
7-[[3-(3-Chloro-2-methylphenyl)azetidin-3-yl]amino]-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 176344002
Tert-butyl 3-(3-chloro-2-methylphenyl)-3-[[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-7-yl]amino]azetidine-1-carboxylate
CID 176344100
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one
CID 178029036
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one
CID 178029044
3-(2-aminopropan-2-yl)-6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029045
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3,3-difluoro-1,6-diazaspiro[3.3]heptane-6-carbonyl)-7-fluoro-2H-isoquinolin-1-one
CID 178029048
2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
CID 178029050
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-[(dimethylamino)methyl]-7-fluoro-2H-isoquinolin-1-one
CID 178029052
7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
CID 178029056

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one (CID 178029055) is 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCC3)[nH]c(=O)c2cc1F.
What is the InChIKey of 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The InChIKey is KYTZFQQOWJMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-13-23-14(7-15(25)8-17(23)26)3-6-32(13)22(33)11-28-20-10-19-16(9-18(20)27)24(34)30-21(29-19)12-31-4-2-5-31/h7-10,13,28H,2-6,11-12H2,1H3,(H,29,30,34).
What are the key properties of 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one has a molecular weight of 504.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 178029055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).