2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid

C24H26FN7O4 — CID 68685015

IUPAC2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)O)cc2n[nH]nc12
InChIInChI=1S/C24H26FN7O4/c1-13-9-14(10-18-20(13)29-30-28-18)11-19(22(33)34)26-23(35)31-7-5-16(6-8-31)32-12-15-3-2-4-17(25)21(15)27-24(32)36/h2-4,9-10,16,19H,5-8,11-12H2,1H3,(H,26,35)(H,27,36)(H,33,34)(H,28,29,30)
InChIKeyVIXJZHFJBVXEAS-UHFFFAOYSA-N
MW495.52 g/mol
LogP2.62
Rot. Bonds5

About 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid

2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid (PubChem CID 68685015) has the molecular formula C24H26FN7O4 and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid
PubChem CID68685015
Molecular FormulaC24H26FN7O4
Molecular Weight495.52 g/mol
Exact Mass495.20
IUPAC Name2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)O)cc2n[nH]nc12
InChIInChI=1S/C24H26FN7O4/c1-13-9-14(10-18-20(13)29-30-28-18)11-19(22(33)34)26-23(35)31-7-5-16(6-8-31)32-12-15-3-2-4-17(25)21(15)27-24(32)36/h2-4,9-10,16,19H,5-8,11-12H2,1H3,(H,26,35)(H,27,36)(H,33,34)(H,28,29,30)
InChIKeyVIXJZHFJBVXEAS-UHFFFAOYSA-N
XLogP2.62
TPSA143.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11490845
N-[3-(3,7-dimethyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58901615
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[3-(7-methylindazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 90791166
(2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70695974
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11599913
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
N-[3-(3,4-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59260969
3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 91317431
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 21102288
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 91308365
[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate;[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 158523065

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid?
The IUPAC name of 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid (CID 68685015) is 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid is Cc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)O)cc2n[nH]nc12.
What is the InChIKey of 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid?
The InChIKey is VIXJZHFJBVXEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O4/c1-13-9-14(10-18-20(13)29-30-28-18)11-19(22(33)34)26-23(35)31-7-5-16(6-8-31)32-12-15-3-2-4-17(25)21(15)27-24(32)36/h2-4,9-10,16,19H,5-8,11-12H2,1H3,(H,26,35)(H,27,36)(H,33,34)(H,28,29,30).
What are the key properties of 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid?
2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid has a molecular weight of 495.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 68685015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).