[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone

C22H22ClFN4O — CID 175867577

IUPAC[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C22H22ClFN4O/c23-19-10-14(2-5-20(19)24)16-1-4-18-13-28(8-7-27(18)12-16)22(29)15-3-6-21-17(9-15)11-25-26-21/h2-3,5-6,9-11,16,18H,1,4,7-8,12-13H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyKACXSMKHMXWPLO-FUHWJXTLSA-N
MW412.90 g/mol
LogP4.06
Rot. Bonds2

About [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone

[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone (PubChem CID 175867577) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone
PubChem CID175867577
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C22H22ClFN4O/c23-19-10-14(2-5-20(19)24)16-1-4-18-13-28(8-7-27(18)12-16)22(29)15-3-6-21-17(9-15)11-25-26-21/h2-3,5-6,9-11,16,18H,1,4,7-8,12-13H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyKACXSMKHMXWPLO-FUHWJXTLSA-N
XLogP4.06
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone?
The IUPAC name of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone (CID 175867577) is [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone.
What is the SMILES notation for [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone?
The canonical SMILES for [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone is O=C(c1ccc2[nH]ncc2c1)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone?
The InChIKey is KACXSMKHMXWPLO-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-19-10-14(2-5-20(19)24)16-1-4-18-13-28(8-7-27(18)12-16)22(29)15-3-6-21-17(9-15)11-25-26-21/h2-3,5-6,9-11,16,18H,1,4,7-8,12-13H2,(H,25,26)/t16-,18+/m0/s1.
What are the key properties of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone?
[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone has a molecular weight of 412.90 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone is sourced from PubChem (CID 175867577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).