4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C27H28FN5O3 — CID 138594733

IUPAC4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(Cc1cccnc1)c1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIInChI=1S/C27H28FN5O3/c1-32(16-17-5-4-10-29-15-17)18-13-20-23(21(28)14-18)27(36-25(20)35)8-11-33(12-9-27)26-30-22-7-3-2-6-19(22)24(34)31-26/h4-5,10,13-15H,2-3,6-9,11-12,16H2,1H3,(H,30,31,34)
InChIKeyQEQQYKXKGFQMTQ-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.49
Rot. Bonds4

About 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594733) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594733
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(Cc1cccnc1)c1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIInChI=1S/C27H28FN5O3/c1-32(16-17-5-4-10-29-15-17)18-13-20-23(21(28)14-18)27(36-25(20)35)8-11-33(12-9-27)26-30-22-7-3-2-6-19(22)24(34)31-26/h4-5,10,13-15H,2-3,6-9,11-12,16H2,1H3,(H,30,31,34)
InChIKeyQEQQYKXKGFQMTQ-UHFFFAOYSA-N
XLogP3.49
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one 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

4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594446
6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594477
4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594575
2-[7-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-3-oxospiro[2-benzofuran-1,4'-piperidine]-5-yl]oxy-N,N-dimethylacetamide
CID 138594221
6-hydroxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one;6-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 158166051
7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665856
7-[(2,4-difluorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665546
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135644892
2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594546
6-[2-(dimethylamino)ethoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one;6-hydroxy-1'-[4-[(4-methoxyphenyl)methoxy]-5,6,7,8-tetrahydroquinazolin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one;6-hydroxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 162207773
2-[4,6-difluoro-1-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138594567
1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-3'-one
CID 138594870

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594733) is 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN(Cc1cccnc1)c1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1.
What is the InChIKey of 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is QEQQYKXKGFQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-32(16-17-5-4-10-29-15-17)18-13-20-23(21(28)14-18)27(36-25(20)35)8-11-33(12-9-27)26-30-22-7-3-2-6-19(22)24(34)31-26/h4-5,10,13-15H,2-3,6-9,11-12,16H2,1H3,(H,30,31,34).
What are the key properties of 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 489.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).