6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C22H26FN5O3 — CID 167998644

IUPAC6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCn1nc(C(=O)N2CCC(N3C(=O)NC4CCC(F)CC4C3=O)CC2)c2ccccc21
InChIInChI=1S/C22H26FN5O3/c1-26-18-5-3-2-4-15(18)19(25-26)21(30)27-10-8-14(9-11-27)28-20(29)16-12-13(23)6-7-17(16)24-22(28)31/h2-5,13-14,16-17H,6-12H2,1H3,(H,24,31)
InChIKeySCNQSPOPNDGKBO-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.24
Rot. Bonds2

About 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 167998644) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID167998644
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCn1nc(C(=O)N2CCC(N3C(=O)NC4CCC(F)CC4C3=O)CC2)c2ccccc21
InChIInChI=1S/C22H26FN5O3/c1-26-18-5-3-2-4-15(18)19(25-26)21(30)27-10-8-14(9-11-27)28-20(29)16-12-13(23)6-7-17(16)24-22(28)31/h2-5,13-14,16-17H,6-12H2,1H3,(H,24,31)
InChIKeySCNQSPOPNDGKBO-UHFFFAOYSA-N
XLogP2.24
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

(3H)granisetron
CID 3510
N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Granisetron (JAN/USAN/INN)
CID 5284566
Adb-butinaca
CID 155907792
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Granisetron
CID 86287410
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide
CID 14788250

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 167998644) is 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is Cn1nc(C(=O)N2CCC(N3C(=O)NC4CCC(F)CC4C3=O)CC2)c2ccccc21.
What is the InChIKey of 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is SCNQSPOPNDGKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-26-18-5-3-2-4-15(18)19(25-26)21(30)27-10-8-14(9-11-27)28-20(29)16-12-13(23)6-7-17(16)24-22(28)31/h2-5,13-14,16-17H,6-12H2,1H3,(H,24,31).
What are the key properties of 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 427.48 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 167998644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).