1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

C26H29FN4O3 — CID 130292563

IUPAC1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIInChI=1S/C26H29FN4O3/c1-2-19-16-30(12-11-29(19)14-17-7-8-17)25(33)21-13-18(9-10-22(21)27)15-31-23-6-4-3-5-20(23)24(32)28-26(31)34/h3-6,9-10,13,17,19H,2,7-8,11-12,14-16H2,1H3,(H,28,32,34)/t19-/m1/s1
InChIKeyNBNNIAGURKGWAO-LJQANCHMSA-N
MW464.54 g/mol
LogP2.82
Rot. Bonds6

About 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (PubChem CID 130292563) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
PubChem CID130292563
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIInChI=1S/C26H29FN4O3/c1-2-19-16-30(12-11-29(19)14-17-7-8-17)25(33)21-13-18(9-10-22(21)27)15-31-23-6-4-3-5-20(23)24(32)28-26(31)34/h3-6,9-10,13,17,19H,2,7-8,11-12,14-16H2,1H3,(H,28,32,34)/t19-/m1/s1
InChIKeyNBNNIAGURKGWAO-LJQANCHMSA-N
XLogP2.82
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

Ketanserin
CID 3822
Altanserin
CID 3033677
Diacylglycerol Kinase Inhibitor Ii
CID 657356
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890
3-(4-(4-(4-Fluorobenzoyl)-1-piperidinyl)butyl)-2,4(1H,3H)-quinazolinedione
CID 65652
Cloperidone
CID 10675
Pelanserin
CID 65435
2-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 4789050
1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-[2,2,2-Tris(Fluoranyl)ethyl]piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione
CID 122391207
1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-Propyl-Piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione
CID 122706712
5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide
CID 10556164

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (CID 130292563) is 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1.
What is the InChIKey of 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The InChIKey is NBNNIAGURKGWAO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-2-19-16-30(12-11-29(19)14-17-7-8-17)25(33)21-13-18(9-10-22(21)27)15-31-23-6-4-3-5-20(23)24(32)28-26(31)34/h3-6,9-10,13,17,19H,2,7-8,11-12,14-16H2,1H3,(H,28,32,34)/t19-/m1/s1.
What are the key properties of 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione has a molecular weight of 464.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R)-4-(cyclopropylmethyl)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 130292563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).