(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile

C18H23N5O2 — CID 171095267

IUPAC(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CCN2c3cc(C#N)c(N)cc3OC[C@@H]2C1
InChIInChI=1S/C18H23N5O2/c1-21(2)5-3-4-18(24)22-6-7-23-14(11-22)12-25-17-9-15(20)13(10-19)8-16(17)23/h3-4,8-9,14H,5-7,11-12,20H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyFUCPHHIXONMXBU-XGACYXMMSA-N
MW341.42 g/mol
LogP0.67
Rot. Bonds3

About (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile

(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile (PubChem CID 171095267) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile.

Molecular Properties

Compound Name(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile
PubChem CID171095267
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CCN2c3cc(C#N)c(N)cc3OC[C@@H]2C1
InChIInChI=1S/C18H23N5O2/c1-21(2)5-3-4-18(24)22-6-7-23-14(11-22)12-25-17-9-15(20)13(10-19)8-16(17)23/h3-4,8-9,14H,5-7,11-12,20H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyFUCPHHIXONMXBU-XGACYXMMSA-N
XLogP0.67
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile
CID 171095088
tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 171095007
(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile
CID 171094990
tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 171094764
1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
CID 138042751
N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide
CID 174700400
(E)-1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 142469036
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331
tert-butyl 9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 142373351
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 118038716
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile?
The IUPAC name of (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile (CID 171095267) is (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile.
What is the SMILES notation for (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile?
The canonical SMILES for (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile is CN(C)C/C=C/C(=O)N1CCN2c3cc(C#N)c(N)cc3OC[C@@H]2C1.
What is the InChIKey of (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile?
The InChIKey is FUCPHHIXONMXBU-XGACYXMMSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21(2)5-3-4-18(24)22-6-7-23-14(11-22)12-25-17-9-15(20)13(10-19)8-16(17)23/h3-4,8-9,14H,5-7,11-12,20H2,1-2H3/b4-3+/t14-/m0/s1.
What are the key properties of (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile?
(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile has a molecular weight of 341.42 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile is sourced from PubChem (CID 171095267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).