9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one

C23H21ClN4O4 — CID 167101767

IUPAC9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
SMILESC=CC(=O)N1CCN2C(=O)c3cc(Cl)c(-c4cccc5oc(N)nc45)cc3OCCC2C1
InChIInChI=1S/C23H21ClN4O4/c1-2-20(29)27-7-8-28-13(12-27)6-9-31-19-11-15(17(24)10-16(19)22(28)30)14-4-3-5-18-21(14)26-23(25)32-18/h2-5,10-11,13H,1,6-9,12H2,(H2,25,26)
InChIKeyCKQXWZIASJCXQO-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.35
Rot. Bonds2

About 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one

9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one (PubChem CID 167101767) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one.

Molecular Properties

Compound Name9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
PubChem CID167101767
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
SMILESC=CC(=O)N1CCN2C(=O)c3cc(Cl)c(-c4cccc5oc(N)nc45)cc3OCCC2C1
InChIInChI=1S/C23H21ClN4O4/c1-2-20(29)27-7-8-28-13(12-27)6-9-31-19-11-15(17(24)10-16(19)22(28)30)14-4-3-5-18-21(14)26-23(25)32-18/h2-5,10-11,13H,1,6-9,12H2,(H2,25,26)
InChIKeyCKQXWZIASJCXQO-UHFFFAOYSA-N
XLogP3.35
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one with MolForge

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Related Compounds

(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
CID 174181014
(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid
CID 174174179
4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile
CID 176828237
2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile
CID 167034601
(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene
CID 176977776
[4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid
CID 156753323
16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one
CID 166036505
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-4-pyridin-4-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168821051
(11R)-4-(tert-butylamino)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870598
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820448
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2R)-2-methylmorpholin-4-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869585
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870165

Frequently Asked Questions

What is the IUPAC name of 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The IUPAC name of 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one (CID 167101767) is 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one.
What is the SMILES notation for 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The canonical SMILES for 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one is C=CC(=O)N1CCN2C(=O)c3cc(Cl)c(-c4cccc5oc(N)nc45)cc3OCCC2C1.
What is the InChIKey of 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The InChIKey is CKQXWZIASJCXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-2-20(29)27-7-8-28-13(12-27)6-9-31-19-11-15(17(24)10-16(19)22(28)30)14-4-3-5-18-21(14)26-23(25)32-18/h2-5,10-11,13H,1,6-9,12H2,(H2,25,26).
What are the key properties of 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one has a molecular weight of 452.90 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one is sourced from PubChem (CID 167101767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).