6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C26H34FN5O3 — CID 138594355

IUPAC6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(C)CCCN(C)c1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIInChI=1S/C26H34FN5O3/c1-30(2)11-6-12-31(3)17-15-19-22(20(27)16-17)26(35-24(19)34)9-13-32(14-10-26)25-28-21-8-5-4-7-18(21)23(33)29-25/h15-16H,4-14H2,1-3H3,(H,28,29,33)
InChIKeyANCCQIRCTPBYGU-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.84
Rot. Bonds6

About 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594355) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594355
Molecular FormulaC26H34FN5O3
Molecular Weight483.59 g/mol
Exact Mass483.26
IUPAC Name6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(C)CCCN(C)c1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIInChI=1S/C26H34FN5O3/c1-30(2)11-6-12-31(3)17-15-19-22(20(27)16-17)26(35-24(19)34)9-13-32(14-10-26)25-28-21-8-5-4-7-18(21)23(33)29-25/h15-16H,4-14H2,1-3H3,(H,28,29,33)
InChIKeyANCCQIRCTPBYGU-UHFFFAOYSA-N
XLogP2.84
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594355) is 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-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 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN(C)CCCN(C)c1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1.
What is the InChIKey of 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is ANCCQIRCTPBYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-30(2)11-6-12-31(3)17-15-19-22(20(27)16-17)26(35-24(19)34)9-13-32(14-10-26)25-28-21-8-5-4-7-18(21)23(33)29-25/h15-16H,4-14H2,1-3H3,(H,28,29,33).
What are the key properties of 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-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 483.59 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propyl-methylamino]-4-fluoro-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 138594355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).