7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one

C32H26FN3O3S — CID 46362504

IUPAC7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCc3cccc(F)c3)nc3cc(C(=O)N4CCc5ccccc5C4)ccc3c2=O)c1
InChIInChI=1S/C32H26FN3O3S/c1-39-27-11-5-10-26(18-27)36-31(38)28-13-12-23(30(37)35-15-14-22-7-2-3-8-24(22)19-35)17-29(28)34-32(36)40-20-21-6-4-9-25(33)16-21/h2-13,16-18H,14-15,19-20H2,1H3
InChIKeyNRXHPRDAEWOHEF-UHFFFAOYSA-N
MW551.64 g/mol
LogP6.02
Rot. Bonds6

About 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one

7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 46362504) has the molecular formula C32H26FN3O3S and a molecular weight of 551.64 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID46362504
Molecular FormulaC32H26FN3O3S
Molecular Weight551.64 g/mol
Exact Mass551.17
IUPAC Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCc3cccc(F)c3)nc3cc(C(=O)N4CCc5ccccc5C4)ccc3c2=O)c1
InChIInChI=1S/C32H26FN3O3S/c1-39-27-11-5-10-26(18-27)36-31(38)28-13-12-23(30(37)35-15-14-22-7-2-3-8-24(22)19-35)17-29(28)34-32(36)40-20-21-6-4-9-25(33)16-21/h2-13,16-18H,14-15,19-20H2,1H3
InChIKeyNRXHPRDAEWOHEF-UHFFFAOYSA-N
XLogP6.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 46362504) is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(SCc3cccc(F)c3)nc3cc(C(=O)N4CCc5ccccc5C4)ccc3c2=O)c1.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is NRXHPRDAEWOHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3S/c1-39-27-11-5-10-26(18-27)36-31(38)28-13-12-23(30(37)35-15-14-22-7-2-3-8-24(22)19-35)17-29(28)34-32(36)40-20-21-6-4-9-25(33)16-21/h2-13,16-18H,14-15,19-20H2,1H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 551.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 46362504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).