3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one

C22H22FN3O4 — CID 110164483

IUPAC3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1
InChIInChI=1S/C22H22FN3O4/c23-16-6-2-4-8-19(16)30-20-10-12-25(11-9-18(20)27)21(28)13-26-14-24-17-7-3-1-5-15(17)22(26)29/h1-8,14,18,20,27H,9-13H2/t18-,20-/m0/s1
InChIKeyPUFJPJUGQALAHK-ICSRJNTNSA-N
MW411.43 g/mol
LogP1.97
Rot. Bonds4

About 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 110164483) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID110164483
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1
InChIInChI=1S/C22H22FN3O4/c23-16-6-2-4-8-19(16)30-20-10-12-25(11-9-18(20)27)21(28)13-26-14-24-17-7-3-1-5-15(17)22(26)29/h1-8,14,18,20,27H,9-13H2/t18-,20-/m0/s1
InChIKeyPUFJPJUGQALAHK-ICSRJNTNSA-N
XLogP1.97
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[2-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119100380
3-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 134012425
1-[2-(4-oxoquinazolin-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 37364453
3-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55847594
3-[1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159971
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
ethyl 1-[2-(7-fluoro-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 40743560
7-fluoro-3-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 39005053
3-[2-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 100756593
3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119100452
3-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121069843

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one (CID 110164483) is 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1.
What is the InChIKey of 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is PUFJPJUGQALAHK-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-16-6-2-4-8-19(16)30-20-10-12-25(11-9-18(20)27)21(28)13-26-14-24-17-7-3-1-5-15(17)22(26)29/h1-8,14,18,20,27H,9-13H2/t18-,20-/m0/s1.
What are the key properties of 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 411.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 110164483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).