(7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one

C21H24F2N4O2 — CID 29044438

IUPAC(7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@@H](c2cc(F)cc(F)c2)Cc2nc(NCCCN3CCOCC3)ncc21
InChIInChI=1S/C21H24F2N4O2/c22-16-8-14(9-17(23)12-16)15-10-19-18(20(28)11-15)13-25-21(26-19)24-2-1-3-27-4-6-29-7-5-27/h8-9,12-13,15H,1-7,10-11H2,(H,24,25,26)/t15-/m0/s1
InChIKeyVGTGGROADDTJJS-HNNXBMFYSA-N
MW402.45 g/mol
LogP2.80
Rot. Bonds6

About (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one

(7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 29044438) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID29044438
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@@H](c2cc(F)cc(F)c2)Cc2nc(NCCCN3CCOCC3)ncc21
InChIInChI=1S/C21H24F2N4O2/c22-16-8-14(9-17(23)12-16)15-10-19-18(20(28)11-15)13-25-21(26-19)24-2-1-3-27-4-6-29-7-5-27/h8-9,12-13,15H,1-7,10-11H2,(H,24,25,26)/t15-/m0/s1
InChIKeyVGTGGROADDTJJS-HNNXBMFYSA-N
XLogP2.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7R)-7-(3,5-difluorophenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-6H-quinazolin-5-one
CID 41001761
(7S)-7-(2-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 1491982
2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,5-diamine
CID 24823423
(7S)-7-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 28629708
(7R)-7-(3,5-difluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629706
(7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 7342549
4-amino-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 146673965
4,5-bis(furan-2-yl)-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
CID 92571097
4-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carboxylic acid
CID 83182094
2-(2-morpholin-4-ium-4-ylethylamino)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 3561846
2-[(4-fluorophenyl)methylamino]-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 5297233
5-fluoro-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 80771545

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one (CID 29044438) is (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one is O=C1C[C@@H](c2cc(F)cc(F)c2)Cc2nc(NCCCN3CCOCC3)ncc21.
What is the InChIKey of (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is VGTGGROADDTJJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c22-16-8-14(9-17(23)12-16)15-10-19-18(20(28)11-15)13-25-21(26-19)24-2-1-3-27-4-6-29-7-5-27/h8-9,12-13,15H,1-7,10-11H2,(H,24,25,26)/t15-/m0/s1.
What are the key properties of (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 402.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3,5-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 29044438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).