(6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one

C23H25F2N7O2 — CID 167622836

IUPAC(6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one
SMILESCOc1c(F)cc(Cn2cc(CCc3nc(C)c4c(n3)N3CCNC[C@@H]3C(=O)N4)cn2)cc1F
InChIInChI=1S/C23H25F2N7O2/c1-13-20-22(32-6-5-26-10-18(32)23(33)30-20)29-19(28-13)4-3-14-9-27-31(11-14)12-15-7-16(24)21(34-2)17(25)8-15/h7-9,11,18,26H,3-6,10,12H2,1-2H3,(H,30,33)/t18-/m1/s1
InChIKeyRAMBYWXNEFNYNV-GOSISDBHSA-N
MW469.50 g/mol
LogP1.83
Rot. Bonds6

About (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one

(6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one (PubChem CID 167622836) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one
PubChem CID167622836
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one
SMILESCOc1c(F)cc(Cn2cc(CCc3nc(C)c4c(n3)N3CCNC[C@@H]3C(=O)N4)cn2)cc1F
InChIInChI=1S/C23H25F2N7O2/c1-13-20-22(32-6-5-26-10-18(32)23(33)30-20)29-19(28-13)4-3-14-9-27-31(11-14)12-15-7-16(24)21(34-2)17(25)8-15/h7-9,11,18,26H,3-6,10,12H2,1-2H3,(H,30,33)/t18-/m1/s1
InChIKeyRAMBYWXNEFNYNV-GOSISDBHSA-N
XLogP1.83
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one?
The IUPAC name of (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one (CID 167622836) is (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one?
The canonical SMILES for (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one is COc1c(F)cc(Cn2cc(CCc3nc(C)c4c(n3)N3CCNC[C@@H]3C(=O)N4)cn2)cc1F.
What is the InChIKey of (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one?
The InChIKey is RAMBYWXNEFNYNV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-13-20-22(32-6-5-26-10-18(32)23(33)30-20)29-19(28-13)4-3-14-9-27-31(11-14)12-15-7-16(24)21(34-2)17(25)8-15/h7-9,11,18,26H,3-6,10,12H2,1-2H3,(H,30,33)/t18-/m1/s1.
What are the key properties of (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one?
(6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one has a molecular weight of 469.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one is sourced from PubChem (CID 167622836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).