2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one

C29H28IN3O4 — CID 134476788

IUPAC2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one
SMILESC[C@@H]1C(c2ccc3c(=O)n(-c4ccc(I)cc4)c(CCCCC(O)O)nc3c2)=NO[C@@H]1c1ccccc1
InChIInChI=1S/C29H28IN3O4/c1-18-27(32-37-28(18)19-7-3-2-4-8-19)20-11-16-23-24(17-20)31-25(9-5-6-10-26(34)35)33(29(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-18,26,28,34-35H,5-6,9-10H2,1H3/t18-,28+/m1/s1
InChIKeyASCDOWYYZOXUBP-WRHNGFHOSA-N
MW609.46 g/mol
LogP5.13
Rot. Bonds8

About 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one

2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one (PubChem CID 134476788) has the molecular formula C29H28IN3O4 and a molecular weight of 609.46 g/mol. Its IUPAC name is 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one
PubChem CID134476788
Molecular FormulaC29H28IN3O4
Molecular Weight609.46 g/mol
Exact Mass609.11
IUPAC Name2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one
SMILESC[C@@H]1C(c2ccc3c(=O)n(-c4ccc(I)cc4)c(CCCCC(O)O)nc3c2)=NO[C@@H]1c1ccccc1
InChIInChI=1S/C29H28IN3O4/c1-18-27(32-37-28(18)19-7-3-2-4-8-19)20-11-16-23-24(17-20)31-25(9-5-6-10-26(34)35)33(29(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-18,26,28,34-35H,5-6,9-10H2,1H3/t18-,28+/m1/s1
InChIKeyASCDOWYYZOXUBP-WRHNGFHOSA-N
XLogP5.13
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.46
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959420
5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide
CID 134476355
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
5-[3-(4-fluorophenyl)-7-[(5S)-5-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-oxadiazin-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960438
5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 134476683
5-[3-(4-fluorophenyl)-7-[(5S)-5-imidazo[1,2-a]pyridin-2-yl-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960441
2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one
CID 90237321
5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 123302157
5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid
CID 123973275
5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960305
2-[4-(2-butyl-4-oxoquinazolin-3-yl)phenyl]guanidine
CID 24989132
5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 134476361

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one?
The IUPAC name of 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one (CID 134476788) is 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one.
What is the SMILES notation for 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one?
The canonical SMILES for 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one is C[C@@H]1C(c2ccc3c(=O)n(-c4ccc(I)cc4)c(CCCCC(O)O)nc3c2)=NO[C@@H]1c1ccccc1.
What is the InChIKey of 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one?
The InChIKey is ASCDOWYYZOXUBP-WRHNGFHOSA-N. The full InChI is InChI=1S/C29H28IN3O4/c1-18-27(32-37-28(18)19-7-3-2-4-8-19)20-11-16-23-24(17-20)31-25(9-5-6-10-26(34)35)33(29(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-18,26,28,34-35H,5-6,9-10H2,1H3/t18-,28+/m1/s1.
What are the key properties of 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one?
2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one has a molecular weight of 609.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one is sourced from PubChem (CID 134476788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).