2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide

C75H68F4N14O11 — CID 158316054

IUPAC2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1.CC[C@H](Nc1nccc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.O=C(Nc1ccccc1)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H19FN6O.C22H24FN3O6.C17H16FN3O.C13H9FN2O3/c1-2-16(28-21-20-18(11-12-25-21)26-13-27-20)22-29-17-10-6-9-15(24)19(17)23(31)30(22)14-7-4-3-5-8-14;1-5-16(24-21(29)32-22(2,3)4)19(27)25(14-10-7-6-8-11-14)20(28)18-15(23)12-9-13-17(18)26(30)31;1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11;14-10-7-4-8-11(16(18)19)12(10)13(17)15-9-5-2-1-3-6-9/h3-13,16H,2H2,1H3,(H,25,28)(H,26,27);6-13,16H,5H2,1-4H3,(H,24,29);3-10,13H,2,19H2,1H3;1-8H,(H,15,17)/t2*16-;13-;/m000./s1
InChIKeyGOGSPICOEFRICU-GXBWUWNUSA-N
MW1417.45 g/mol
LogP14.49
Rot. Bonds17

About 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide

2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide (PubChem CID 158316054) has the molecular formula C75H68F4N14O11 and a molecular weight of 1417.45 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide
PubChem CID158316054
Molecular FormulaC75H68F4N14O11
Molecular Weight1417.45 g/mol
Exact Mass1416.51
IUPAC Name2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1.CC[C@H](Nc1nccc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.O=C(Nc1ccccc1)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H19FN6O.C22H24FN3O6.C17H16FN3O.C13H9FN2O3/c1-2-16(28-21-20-18(11-12-25-21)26-13-27-20)22-29-17-10-6-9-15(24)19(17)23(31)30(22)14-7-4-3-5-8-14;1-5-16(24-21(29)32-22(2,3)4)19(27)25(14-10-7-6-8-11-14)20(28)18-15(23)12-9-13-17(18)26(30)31;1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11;14-10-7-4-8-11(16(18)19)12(10)13(17)15-9-5-2-1-3-6-9/h3-13,16H,2H2,1H3,(H,25,28)(H,26,27);6-13,16H,5H2,1-4H3,(H,24,29);3-10,13H,2,19H2,1H3;1-8H,(H,15,17)/t2*16-;13-;/m000./s1
InChIKeyGOGSPICOEFRICU-GXBWUWNUSA-N
XLogP14.49
TPSA340.49 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.45
LogP ≤ 514.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide with MolForge

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Related Compounds

3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane
CID 162169972
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
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide
CID 159823187
tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
CID 122595872
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
CID 141459076
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 153495890
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide (CID 158316054) is 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide is CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1.CC[C@H](Nc1nccc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.O=C(Nc1ccccc1)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide?
The InChIKey is GOGSPICOEFRICU-GXBWUWNUSA-N. The full InChI is InChI=1S/C23H19FN6O.C22H24FN3O6.C17H16FN3O.C13H9FN2O3/c1-2-16(28-21-20-18(11-12-25-21)26-13-27-20)22-29-17-10-6-9-15(24)19(17)23(31)30(22)14-7-4-3-5-8-14;1-5-16(24-21(29)32-22(2,3)4)19(27)25(14-10-7-6-8-11-14)20(28)18-15(23)12-9-13-17(18)26(30)31;1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11;14-10-7-4-8-11(16(18)19)12(10)13(17)15-9-5-2-1-3-6-9/h3-13,16H,2H2,1H3,(H,25,28)(H,26,27);6-13,16H,5H2,1-4H3,(H,24,29);3-10,13H,2,19H2,1H3;1-8H,(H,15,17)/t2*16-;13-;/m000./s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide?
2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide has a molecular weight of 1417.45 g/mol, XLogP of 14.49, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide is sourced from PubChem (CID 158316054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).