(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide

C25H32ClF3N4O4 — CID 51348022

IUPAC(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCN3CCC4(CC4)[C@H](O)C3)COC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H32ClF3N4O4/c1-15-22(35)33-17(4-8-31-9-7-24(5-6-24)21(34)12-31)13-37-14-18(33)11-32(15)23(36)30-16-2-3-19(20(26)10-16)25(27,28)29/h2-3,10,15,17-18,21,34H,4-9,11-14H2,1H3,(H,30,36)/t15-,17-,18+,21+/m0/s1
InChIKeyGCTHRTJBORKLIG-DZKDUJFISA-N
MW545.00 g/mol
LogP3.43
Rot. Bonds4

About (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide

(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 51348022) has the molecular formula C25H32ClF3N4O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID51348022
Molecular FormulaC25H32ClF3N4O4
Molecular Weight545.00 g/mol
Exact Mass544.21
IUPAC Name(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCN3CCC4(CC4)[C@H](O)C3)COC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H32ClF3N4O4/c1-15-22(35)33-17(4-8-31-9-7-24(5-6-24)21(34)12-31)13-37-14-18(33)11-32(15)23(36)30-16-2-3-19(20(26)10-16)25(27,28)29/h2-3,10,15,17-18,21,34H,4-9,11-14H2,1H3,(H,30,36)/t15-,17-,18+,21+/m0/s1
InChIKeyGCTHRTJBORKLIG-DZKDUJFISA-N
XLogP3.43
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.00
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide (CID 51348022) is (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide is C[C@H]1C(=O)N2[C@@H](CCN3CCC4(CC4)[C@H](O)C3)COC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is GCTHRTJBORKLIG-DZKDUJFISA-N. The full InChI is InChI=1S/C25H32ClF3N4O4/c1-15-22(35)33-17(4-8-31-9-7-24(5-6-24)21(34)12-31)13-37-14-18(33)11-32(15)23(36)30-16-2-3-19(20(26)10-16)25(27,28)29/h2-3,10,15,17-18,21,34H,4-9,11-14H2,1H3,(H,30,36)/t15-,17-,18+,21+/m0/s1.
What are the key properties of (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 545.00 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[2-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 51348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).