(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C26H28FN5O3 — CID 56853886

IUPAC(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C26H28FN5O3/c1-18(35-17-19-5-3-2-4-6-19)24-26(34)31-12-11-30(16-23(31)25(33)29-24)14-20-13-28-32(15-20)22-9-7-21(27)8-10-22/h2-10,13,15,18,23-24H,11-12,14,16-17H2,1H3,(H,29,33)/t18-,23-,24+/m1/s1
InChIKeyBBEIUGXIGUUDNP-QFWMQHCXSA-N
MW477.54 g/mol
LogP2.13
Rot. Bonds7

About (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56853886) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56853886
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C26H28FN5O3/c1-18(35-17-19-5-3-2-4-6-19)24-26(34)31-12-11-30(16-23(31)25(33)29-24)14-20-13-28-32(15-20)22-9-7-21(27)8-10-22/h2-10,13,15,18,23-24H,11-12,14,16-17H2,1H3,(H,29,33)/t18-,23-,24+/m1/s1
InChIKeyBBEIUGXIGUUDNP-QFWMQHCXSA-N
XLogP2.13
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56853886) is (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is BBEIUGXIGUUDNP-QFWMQHCXSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-18(35-17-19-5-3-2-4-6-19)24-26(34)31-12-11-30(16-23(31)25(33)29-24)14-20-13-28-32(15-20)22-9-7-21(27)8-10-22/h2-10,13,15,18,23-24H,11-12,14,16-17H2,1H3,(H,29,33)/t18-,23-,24+/m1/s1.
What are the key properties of (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 477.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56853886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).