N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide

C28H27FN4O4 — CID 178186745

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide
SMILESCc1cccc(CN2CC3C(=O)N(CC(=O)NCc4ccc5c(c4)OCO5)NC3c3cc(F)ccc32)c1
InChIInChI=1S/C28H27FN4O4/c1-17-3-2-4-19(9-17)13-32-14-22-27(21-11-20(29)6-7-23(21)32)31-33(28(22)35)15-26(34)30-12-18-5-8-24-25(10-18)37-16-36-24/h2-11,22,27,31H,12-16H2,1H3,(H,30,34)
InChIKeyUZLMWNGBORIBEA-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.20
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide (PubChem CID 178186745) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide
PubChem CID178186745
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide
SMILESCc1cccc(CN2CC3C(=O)N(CC(=O)NCc4ccc5c(c4)OCO5)NC3c3cc(F)ccc32)c1
InChIInChI=1S/C28H27FN4O4/c1-17-3-2-4-19(9-17)13-32-14-22-27(21-11-20(29)6-7-23(21)32)31-33(28(22)35)15-26(34)30-12-18-5-8-24-25(10-18)37-16-36-24/h2-11,22,27,31H,12-16H2,1H3,(H,30,34)
InChIKeyUZLMWNGBORIBEA-UHFFFAOYSA-N
XLogP3.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183908
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 42791477
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601445
N-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256
(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145903
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-difluoroanilino)acetamide
CID 108998869

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide (CID 178186745) is N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide is Cc1cccc(CN2CC3C(=O)N(CC(=O)NCc4ccc5c(c4)OCO5)NC3c3cc(F)ccc32)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide?
The InChIKey is UZLMWNGBORIBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-17-3-2-4-19(9-17)13-32-14-22-27(21-11-20(29)6-7-23(21)32)31-33(28(22)35)15-26(34)30-12-18-5-8-24-25(10-18)37-16-36-24/h2-11,22,27,31H,12-16H2,1H3,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide has a molecular weight of 502.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide is sourced from PubChem (CID 178186745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).