4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide

C33H32FN7O2 — CID 11273193

IUPAC4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIInChI=1S/C33H32FN7O2/c1-20-13-21(14-25-18-36-39-30(20)25)15-29(28-16-22-5-2-3-6-23(22)17-35-28)37-32(42)40-11-9-26(10-12-40)41-19-24-7-4-8-27(34)31(24)38-33(41)43/h2-8,13-14,16-18,26,29H,9-12,15,19H2,1H3,(H,36,39)(H,37,42)(H,38,43)
InChIKeyLKEHFBNGNQJJIR-UHFFFAOYSA-N
MW577.66 g/mol
LogP6.06
Rot. Bonds5

About 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide

4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide (PubChem CID 11273193) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide
PubChem CID11273193
Molecular FormulaC33H32FN7O2
Molecular Weight577.66 g/mol
Exact Mass577.26
IUPAC Name4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIInChI=1S/C33H32FN7O2/c1-20-13-21(14-25-18-36-39-30(20)25)15-29(28-16-22-5-2-3-6-23(22)17-35-28)37-32(42)40-11-9-26(10-12-40)41-19-24-7-4-8-27(34)31(24)38-33(41)43/h2-8,13-14,16-18,26,29H,9-12,15,19H2,1H3,(H,36,39)(H,37,42)(H,38,43)
InChIKeyLKEHFBNGNQJJIR-UHFFFAOYSA-N
XLogP6.06
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide (CID 11273193) is 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12.
What is the InChIKey of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is LKEHFBNGNQJJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-20-13-21(14-25-18-36-39-30(20)25)15-29(28-16-22-5-2-3-6-23(22)17-35-28)37-32(42)40-11-9-26(10-12-40)41-19-24-7-4-8-27(34)31(24)38-33(41)43/h2-8,13-14,16-18,26,29H,9-12,15,19H2,1H3,(H,36,39)(H,37,42)(H,38,43).
What are the key properties of 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide?
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 11273193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).