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

C26H32ClF3N4O5 — CID 51348164

IUPAC(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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](CCC(=O)N3CCC4(CC4)[C@H](O)C3)COC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O5/c1-15-23(37)34-17(3-5-22(36)32-9-8-25(6-7-25)21(35)12-32)13-39-14-18(34)11-33(15)24(38)31-16-2-4-19(20(27)10-16)26(28,29)30/h2,4,10,15,17-18,21,35H,3,5-9,11-14H2,1H3,(H,31,38)/t15-,17-,18+,21+/m0/s1
InChIKeyHDGZNBAZKHMHLV-DZKDUJFISA-N
MW573.01 g/mol
LogP3.34
Rot. Bonds4

About (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 51348164) has the molecular formula C26H32ClF3N4O5 and a molecular weight of 573.01 g/mol. Its IUPAC name is (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID51348164
Molecular FormulaC26H32ClF3N4O5
Molecular Weight573.01 g/mol
Exact Mass572.20
IUPAC Name(4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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](CCC(=O)N3CCC4(CC4)[C@H](O)C3)COC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O5/c1-15-23(37)34-17(3-5-22(36)32-9-8-25(6-7-25)21(35)12-32)13-39-14-18(34)11-33(15)24(38)31-16-2-4-19(20(27)10-16)26(28,29)30/h2,4,10,15,17-18,21,35H,3,5-9,11-14H2,1H3,(H,31,38)/t15-,17-,18+,21+/m0/s1
InChIKeyHDGZNBAZKHMHLV-DZKDUJFISA-N
XLogP3.34
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.01
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide (CID 51348164) is (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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](CCC(=O)N3CCC4(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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is HDGZNBAZKHMHLV-DZKDUJFISA-N. The full InChI is InChI=1S/C26H32ClF3N4O5/c1-15-23(37)34-17(3-5-22(36)32-9-8-25(6-7-25)21(35)12-32)13-39-14-18(34)11-33(15)24(38)31-16-2-4-19(20(27)10-16)26(28,29)30/h2,4,10,15,17-18,21,35H,3,5-9,11-14H2,1H3,(H,31,38)/t15-,17-,18+,21+/m0/s1.
What are the key properties of (4S,7S,9aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 573.01 g/mol, XLogP of 3.34, 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-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 51348164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).