6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

C24H30FN5O — CID 138752872

IUPAC6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCC[C@H](c1ccc(F)cc1)N1CC2CC3C(CC2NC1=O)NNC3c1ccnc(C)c1
InChIInChI=1S/C24H30FN5O/c1-3-22(15-4-6-18(25)7-5-15)30-13-17-11-19-21(12-20(17)27-24(30)31)28-29-23(19)16-8-9-26-14(2)10-16/h4-10,17,19-23,28-29H,3,11-13H2,1-2H3,(H,27,31)/t17?,19?,20?,21?,22-,23?/m1/s1
InChIKeyUPYNJSAXRQFJTK-HKIJFRSQSA-N
MW423.54 g/mol
LogP3.62
Rot. Bonds4

About 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (PubChem CID 138752872) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
PubChem CID138752872
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCC[C@H](c1ccc(F)cc1)N1CC2CC3C(CC2NC1=O)NNC3c1ccnc(C)c1
InChIInChI=1S/C24H30FN5O/c1-3-22(15-4-6-18(25)7-5-15)30-13-17-11-19-21(12-20(17)27-24(30)31)28-29-23(19)16-8-9-26-14(2)10-16/h4-10,17,19-23,28-29H,3,11-13H2,1-2H3,(H,27,31)/t17?,19?,20?,21?,22-,23?/m1/s1
InChIKeyUPYNJSAXRQFJTK-HKIJFRSQSA-N
XLogP3.62
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The IUPAC name of 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (CID 138752872) is 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.
What is the SMILES notation for 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The canonical SMILES for 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is CC[C@H](c1ccc(F)cc1)N1CC2CC3C(CC2NC1=O)NNC3c1ccnc(C)c1.
What is the InChIKey of 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The InChIKey is UPYNJSAXRQFJTK-HKIJFRSQSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-3-22(15-4-6-18(25)7-5-15)30-13-17-11-19-21(12-20(17)27-24(30)31)28-29-23(19)16-8-9-26-14(2)10-16/h4-10,17,19-23,28-29H,3,11-13H2,1-2H3,(H,27,31)/t17?,19?,20?,21?,22-,23?/m1/s1.
What are the key properties of 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one has a molecular weight of 423.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(4-fluorophenyl)propyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is sourced from PubChem (CID 138752872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).