7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one

C24H26FN3O3 — CID 171839347

IUPAC7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one
SMILESC[C@@H](Nc1cccc(CO)c1)c1cc(F)cc2c(=O)n3c(nc12)C1(CCOCC1)CC3
InChIInChI=1S/C24H26FN3O3/c1-15(26-18-4-2-3-16(11-18)14-29)19-12-17(25)13-20-21(19)27-23-24(6-9-31-10-7-24)5-8-28(23)22(20)30/h2-4,11-13,15,26,29H,5-10,14H2,1H3/t15-/m1/s1
InChIKeySTHQOYOGEUXYEU-OAHLLOKOSA-N
MW423.49 g/mol
LogP3.65
Rot. Bonds4

About 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one

7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one (PubChem CID 171839347) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one.

Molecular Properties

Compound Name7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one
PubChem CID171839347
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one
SMILESC[C@@H](Nc1cccc(CO)c1)c1cc(F)cc2c(=O)n3c(nc12)C1(CCOCC1)CC3
InChIInChI=1S/C24H26FN3O3/c1-15(26-18-4-2-3-16(11-18)14-29)19-12-17(25)13-20-21(19)27-23-24(6-9-31-10-7-24)5-8-28(23)22(20)30/h2-4,11-13,15,26,29H,5-10,14H2,1H3/t15-/m1/s1
InChIKeySTHQOYOGEUXYEU-OAHLLOKOSA-N
XLogP3.65
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one with MolForge

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Related Compounds

4-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]-1,2-thiazole-3-carboxylic acid
CID 171839441
4-[[(1R)-1-[(3R)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]thiophene-3-carboxylic acid
CID 171839321
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401
methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
CID 171839381
(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one
CID 171839328
3-fluoro-4-[1-[3-(hydroxymethyl)anilino]ethyl]phenol
CID 107714824
[3-[1-(2-fluorophenyl)ethylamino]phenyl]methanol
CID 43715146
N-(3-fluorophenyl)-2-[3-(hydroxymethyl)anilino]propanamide
CID 110880177
1',1'-difluoro-7-methyl-5-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-cyclobutane]-9-one
CID 171839437
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
CID 170753667
2-[[(1R)-1-[(1S,3R)-1-ethyl-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839130

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one?
The IUPAC name of 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one (CID 171839347) is 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one.
What is the SMILES notation for 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one?
The canonical SMILES for 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one is C[C@@H](Nc1cccc(CO)c1)c1cc(F)cc2c(=O)n3c(nc12)C1(CCOCC1)CC3.
What is the InChIKey of 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one?
The InChIKey is STHQOYOGEUXYEU-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-15(26-18-4-2-3-16(11-18)14-29)19-12-17(25)13-20-21(19)27-23-24(6-9-31-10-7-24)5-8-28(23)22(20)30/h2-4,11-13,15,26,29H,5-10,14H2,1H3/t15-/m1/s1.
What are the key properties of 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one?
7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one has a molecular weight of 423.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[(1R)-1-[3-(hydroxymethyl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,4'-oxane]-9-one is sourced from PubChem (CID 171839347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).