2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide

C28H28FN5O4S — CID 176692804

IUPAC2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2nc(N3Cc4ccc(F)cc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H28FN5O4S/c1-16-11-22(17(2)30-24-8-6-5-7-21(24)26(35)32-39(4,37)38)25-23(12-16)27(36)33(3)28(31-25)34-14-18-9-10-20(29)13-19(18)15-34/h5-13,17,30H,14-15H2,1-4H3,(H,32,35)/t17-/m0/s1
InChIKeyXXJFEQQAXFPSPJ-KRWDZBQOSA-N
MW549.63 g/mol
LogP3.76
Rot. Bonds6

About 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide

2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide (PubChem CID 176692804) has the molecular formula C28H28FN5O4S and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
PubChem CID176692804
Molecular FormulaC28H28FN5O4S
Molecular Weight549.63 g/mol
Exact Mass549.18
IUPAC Name2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2nc(N3Cc4ccc(F)cc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H28FN5O4S/c1-16-11-22(17(2)30-24-8-6-5-7-21(24)26(35)32-39(4,37)38)25-23(12-16)27(36)33(3)28(31-25)34-14-18-9-10-20(29)13-19(18)15-34/h5-13,17,30H,14-15H2,1-4H3,(H,32,35)/t17-/m0/s1
InChIKeyXXJFEQQAXFPSPJ-KRWDZBQOSA-N
XLogP3.76
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one
CID 176692507
N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]acetamide
CID 176692992
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
N-[[6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-2-pyridinyl]sulfanyl]propanamide
CID 176692106
3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 176804276
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
CID 169212687
2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212634
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 156876561

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
The IUPAC name of 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide (CID 176692804) is 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
The canonical SMILES for 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide is Cc1cc([C@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2nc(N3Cc4ccc(F)cc4C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
The InChIKey is XXJFEQQAXFPSPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28FN5O4S/c1-16-11-22(17(2)30-24-8-6-5-7-21(24)26(35)32-39(4,37)38)25-23(12-16)27(36)33(3)28(31-25)34-14-18-9-10-20(29)13-19(18)15-34/h5-13,17,30H,14-15H2,1-4H3,(H,32,35)/t17-/m0/s1.
What are the key properties of 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide has a molecular weight of 549.63 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide is sourced from PubChem (CID 176692804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).