N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide

C31H37FN6O2 — CID 171645416

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(CN3C[C@@H]4C[C@H]3CN4)C=CC2NC=C1
InChIInChI=1S/C31H37FN6O2/c1-19-9-21(11-30(39)36-23-14-35-38(18-23)31(2,3)4)26(32)13-29(19)40-28-7-8-33-27-6-5-20(10-25(27)28)16-37-17-22-12-24(37)15-34-22/h5-10,13-14,18,22,24,27,33-34H,11-12,15-17H2,1-4H3,(H,36,39)/t22-,24-,27?/m0/s1
InChIKeyDRVVSZVSADDSPO-ZRUXRWDSSA-N
MW544.68 g/mol
LogP3.93
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide (PubChem CID 171645416) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide
PubChem CID171645416
Molecular FormulaC31H37FN6O2
Molecular Weight544.68 g/mol
Exact Mass544.30
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(CN3C[C@@H]4C[C@H]3CN4)C=CC2NC=C1
InChIInChI=1S/C31H37FN6O2/c1-19-9-21(11-30(39)36-23-14-35-38(18-23)31(2,3)4)26(32)13-29(19)40-28-7-8-33-27-6-5-20(10-25(27)28)16-37-17-22-12-24(37)15-34-22/h5-10,13-14,18,22,24,27,33-34H,11-12,15-17H2,1-4H3,(H,36,39)/t22-,24-,27?/m0/s1
InChIKeyDRVVSZVSADDSPO-ZRUXRWDSSA-N
XLogP3.93
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide (CID 171645416) is N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=C2C=C(CN3C[C@@H]4C[C@H]3CN4)C=CC2NC=C1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide?
The InChIKey is DRVVSZVSADDSPO-ZRUXRWDSSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-19-9-21(11-30(39)36-23-14-35-38(18-23)31(2,3)4)26(32)13-29(19)40-28-7-8-33-27-6-5-20(10-25(27)28)16-37-17-22-12-24(37)15-34-22/h5-10,13-14,18,22,24,27,33-34H,11-12,15-17H2,1-4H3,(H,36,39)/t22-,24-,27?/m0/s1.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide has a molecular weight of 544.68 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[4-[[6-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,8a-dihydroquinolin-4-yl]oxy]-2-fluoro-5-methylphenyl]acetamide is sourced from PubChem (CID 171645416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).