5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one

C25H21FN4O — CID 129166392

IUPAC5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
SMILESCC[C@H](Nc1cccc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21FN4O/c1-2-19(28-21-12-7-11-20-17(21)14-15-27-20)24-29-22-13-6-10-18(26)23(22)25(31)30(24)16-8-4-3-5-9-16/h3-15,19,27-28H,2H2,1H3/t19-/m0/s1
InChIKeyKPBVOUGKCWVBLX-IBGZPJMESA-N
MW412.47 g/mol
LogP5.57
Rot. Bonds5

About 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one

5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one (PubChem CID 129166392) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
PubChem CID129166392
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
SMILESCC[C@H](Nc1cccc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21FN4O/c1-2-19(28-21-12-7-11-20-17(21)14-15-27-20)24-29-22-13-6-10-18(26)23(22)25(31)30(24)16-8-4-3-5-9-16/h3-15,19,27-28H,2H2,1H3/t19-/m0/s1
InChIKeyKPBVOUGKCWVBLX-IBGZPJMESA-N
XLogP5.57
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 162147553
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242
2-[1-[[2-amino-5-(5-amino-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 123368460
2-[(1S)-1-[[6-amino-5-(2,3-dimethyl-1,3-dihydro-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 163892516
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide
CID 138475737
2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 140814467
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one (CID 129166392) is 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one is CC[C@H](Nc1cccc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one?
The InChIKey is KPBVOUGKCWVBLX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21FN4O/c1-2-19(28-21-12-7-11-20-17(21)14-15-27-20)24-29-22-13-6-10-18(26)23(22)25(31)30(24)16-8-4-3-5-9-16/h3-15,19,27-28H,2H2,1H3/t19-/m0/s1.
What are the key properties of 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one?
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one has a molecular weight of 412.47 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 129166392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).