N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide

C23H24FN3O3 — CID 78418497

IUPACN-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
SMILESO=C(CN1C(=O)N(c2ccc(F)cc2)C(=O)C2CCCCC21)NCc1ccccc1
InChIInChI=1S/C23H24FN3O3/c24-17-10-12-18(13-11-17)27-22(29)19-8-4-5-9-20(19)26(23(27)30)15-21(28)25-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2,(H,25,28)
InChIKeyRTEPSRZWGJUBJV-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.47
Rot. Bonds5

About N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide

N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide (PubChem CID 78418497) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
PubChem CID78418497
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC NameN-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
SMILESO=C(CN1C(=O)N(c2ccc(F)cc2)C(=O)C2CCCCC21)NCc1ccccc1
InChIInChI=1S/C23H24FN3O3/c24-17-10-12-18(13-11-17)27-22(29)19-8-4-5-9-20(19)26(23(27)30)15-21(28)25-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2,(H,25,28)
InChIKeyRTEPSRZWGJUBJV-UHFFFAOYSA-N
XLogP3.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180379
4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
CID 10853143
N-benzyl-2-[(4S)-3-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51608700
2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide
CID 73374199
1-(naphthalen-1-ylmethyl)-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73370442
1-[2-(benzylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 52682822
N-cyclopropyl-2-[4-[1-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]acetamide
CID 74824642
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 41456048
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 4287057
2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide
CID 75545038
2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 73451132

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide (CID 78418497) is N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide is O=C(CN1C(=O)N(c2ccc(F)cc2)C(=O)C2CCCCC21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
The InChIKey is RTEPSRZWGJUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-17-10-12-18(13-11-17)27-22(29)19-8-4-5-9-20(19)26(23(27)30)15-21(28)25-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2,(H,25,28).
What are the key properties of N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide?
N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide has a molecular weight of 409.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide is sourced from PubChem (CID 78418497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).