2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile

C23H18FN3O3 — CID 9007360

IUPAC2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C23H18FN3O3/c1-29-21-14-15(6-11-20(21)30-13-12-25)22-26-19-5-3-2-4-18(19)23(28)27(22)17-9-7-16(24)8-10-17/h2-11,14,22,26H,13H2,1H3/t22-/m0/s1
InChIKeyBMTYNTQUZTZZED-QFIPXVFZSA-N
MW403.41 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile

2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile (PubChem CID 9007360) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile
PubChem CID9007360
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C23H18FN3O3/c1-29-21-14-15(6-11-20(21)30-13-12-25)22-26-19-5-3-2-4-18(19)23(28)27(22)17-9-7-16(24)8-10-17/h2-11,14,22,26H,13H2,1H3/t22-/m0/s1
InChIKeyBMTYNTQUZTZZED-QFIPXVFZSA-N
XLogP4.51
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-fluorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007309
3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 17431478
3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one
CID 23959783
2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 3791606
(2S)-2-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007508
(2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9006981
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131639
(2R)-2-(3-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007456
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 712104
(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 38112608
(2S)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1009267
(2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile (CID 9007360) is 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile is COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC#N.
What is the InChIKey of 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is BMTYNTQUZTZZED-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-29-21-14-15(6-11-20(21)30-13-12-25)22-26-19-5-3-2-4-18(19)23(28)27(22)17-9-7-16(24)8-10-17/h2-11,14,22,26H,13H2,1H3/t22-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 403.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 9007360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).